 vasp.6.1.0 28Jan20 (build Jun 11 2020 16:13:15) complex                        
  
 executed on             LinuxIFC date 2022.01.24  17:06:27
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   64 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Al 04Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 4 - approx SQRT(number of cores).                             |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing!!!!                                                         |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al 04Jan2001                  
   SHA256 =  17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96 Al/POTCAR             
   COPYR  = (c) Copyright 04Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: Al4
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   3 2.86   4 2.86   2 2.86   3 2.86   2 2.86   4 2.86   2 2.86
                             3 2.86   4 2.86   3 2.86   4 2.86
   2  0.000  0.500  0.500-   1 2.86   3 2.86   4 2.86   1 2.86   4 2.86   1 2.86   3 2.86   1 2.86
                             3 2.86   4 2.86   4 2.86   3 2.86
   3  0.500  0.000  0.500-   1 2.86   2 2.86   4 2.86   1 2.86   4 2.86   2 2.86   4 2.86   4 2.86
                             1 2.86   2 2.86   1 2.86   2 2.86
   4  0.500  0.500  0.000-   1 2.86   2 2.86   3 2.86   2 2.86   3 2.86   1 2.86   3 2.86   3 2.86
                             1 2.86   2 2.86   2 2.86   1 2.86
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0396918604)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   2.0198459302,   0.0000000000)
 A2 = (   2.0198459302,   0.0000000000,  -2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   2.0198459302,   0.0000000000)
 A2 = (   2.0198459302,   0.0000000000,  -2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :      16.4810

  direct lattice vectors                    reciprocal lattice vectors
     2.019845930  2.019845930  0.000000000     0.247543633  0.247543633  0.247543633
     2.019845930  0.000000000 -2.019845930     0.247543633 -0.247543633 -0.247543633
     0.000000000  2.019845930 -2.019845930    -0.247543633  0.247543633 -0.247543633

  length of vectors
     2.856493508  2.856493508  2.856493508     0.428758150  0.428758150  0.428758150

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1

----------------------------------------------------------------------------------------

 
 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     24.000000
  0.416667  0.083333  0.083333     24.000000
  0.250000  0.250000  0.083333     24.000000
  0.416667  0.250000  0.083333     48.000000
  0.416667  0.416667  0.083333     24.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     24.000000
  0.416667  0.416667  0.250000     24.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.020629      8.000000
  0.061886  0.020629  0.020629     24.000000
  0.103143  0.020629  0.020629     24.000000
  0.061886  0.061886  0.020629     24.000000
  0.103143  0.061886  0.020629     48.000000
  0.103143  0.103143  0.020629     24.000000
  0.061886  0.061886  0.061886      8.000000
  0.103143  0.061886  0.061886     24.000000
  0.103143  0.103143  0.061886     24.000000
  0.103143  0.103143  0.103143      8.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    216 k-points in 1st BZ
 the following    216 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.083333  0.083333  0.083333    0.00462963   1 t-inv F
  0.250000  0.083333  0.083333    0.00462963   2 t-inv F
  0.416667  0.083333  0.083333    0.00462963   3 t-inv F
  0.250000  0.250000  0.083333    0.00462963   4 t-inv F
  0.416667  0.250000  0.083333    0.00462963   5 t-inv F
  0.416667  0.416667  0.083333    0.00462963   6 t-inv F
  0.250000  0.250000  0.250000    0.00462963   7 t-inv F
  0.416667  0.250000  0.250000    0.00462963   8 t-inv F
  0.416667  0.416667  0.250000    0.00462963   9 t-inv F
  0.416667  0.416667  0.416667    0.00462963  10 t-inv F
 -0.083333 -0.083333 -0.083333    0.00462963   1 t-inv F
 -0.083333  0.083333  0.083333    0.00462963   1 t-inv F
  0.083333 -0.083333 -0.083333    0.00462963   1 t-inv F
 -0.083333 -0.083333  0.083333    0.00462963   1 t-inv F
  0.083333  0.083333 -0.083333    0.00462963   1 t-inv F
  0.083333 -0.083333  0.083333    0.00462963   1 t-inv F
 -0.083333  0.083333 -0.083333    0.00462963   1 t-inv F
 -0.250000 -0.083333 -0.083333    0.00462963   2 t-inv F
  0.083333  0.250000  0.083333    0.00462963   2 t-inv F
 -0.083333 -0.250000 -0.083333    0.00462963   2 t-inv F
  0.083333  0.083333  0.250000    0.00462963   2 t-inv F
 -0.083333 -0.083333 -0.250000    0.00462963   2 t-inv F
 -0.083333  0.250000  0.083333    0.00462963   2 t-inv F
  0.083333 -0.250000 -0.083333    0.00462963   2 t-inv F
 -0.250000  0.083333  0.083333    0.00462963   2 t-inv F
  0.250000 -0.083333 -0.083333    0.00462963   2 t-inv F
 -0.083333  0.083333  0.250000    0.00462963   2 t-inv F
  0.083333 -0.083333 -0.250000    0.00462963   2 t-inv F
 -0.250000 -0.083333  0.083333    0.00462963   2 t-inv F
  0.250000  0.083333 -0.083333    0.00462963   2 t-inv F
 -0.083333 -0.250000  0.083333    0.00462963   2 t-inv F
  0.083333  0.250000 -0.083333    0.00462963   2 t-inv F
 -0.083333 -0.083333  0.250000    0.00462963   2 t-inv F
  0.083333  0.083333 -0.250000    0.00462963   2 t-inv F
  0.083333 -0.250000  0.083333    0.00462963   2 t-inv F
 -0.083333  0.250000 -0.083333    0.00462963   2 t-inv F
  0.250000 -0.083333  0.083333    0.00462963   2 t-inv F
 -0.250000  0.083333 -0.083333    0.00462963   2 t-inv F
  0.083333 -0.083333  0.250000    0.00462963   2 t-inv F
 -0.083333  0.083333 -0.250000    0.00462963   2 t-inv F
 -0.416667 -0.083333 -0.083333    0.00462963   3 t-inv F
  0.083333  0.416667  0.083333    0.00462963   3 t-inv F
 -0.083333 -0.416667 -0.083333    0.00462963   3 t-inv F
  0.083333  0.083333  0.416667    0.00462963   3 t-inv F
 -0.083333 -0.083333 -0.416667    0.00462963   3 t-inv F
 -0.083333  0.416667  0.083333    0.00462963   3 t-inv F
  0.083333 -0.416667 -0.083333    0.00462963   3 t-inv F
 -0.416667  0.083333  0.083333    0.00462963   3 t-inv F
  0.416667 -0.083333 -0.083333    0.00462963   3 t-inv F
 -0.083333  0.083333  0.416667    0.00462963   3 t-inv F
  0.083333 -0.083333 -0.416667    0.00462963   3 t-inv F
 -0.416667 -0.083333  0.083333    0.00462963   3 t-inv F
  0.416667  0.083333 -0.083333    0.00462963   3 t-inv F
 -0.083333 -0.416667  0.083333    0.00462963   3 t-inv F
  0.083333  0.416667 -0.083333    0.00462963   3 t-inv F
 -0.083333 -0.083333  0.416667    0.00462963   3 t-inv F
  0.083333  0.083333 -0.416667    0.00462963   3 t-inv F
  0.083333 -0.416667  0.083333    0.00462963   3 t-inv F
 -0.083333  0.416667 -0.083333    0.00462963   3 t-inv F
  0.416667 -0.083333  0.083333    0.00462963   3 t-inv F
 -0.416667  0.083333 -0.083333    0.00462963   3 t-inv F
  0.083333 -0.083333  0.416667    0.00462963   3 t-inv F
 -0.083333  0.083333 -0.416667    0.00462963   3 t-inv F
 -0.250000 -0.250000 -0.083333    0.00462963   4 t-inv F
  0.083333  0.250000  0.250000    0.00462963   4 t-inv F
 -0.083333 -0.250000 -0.250000    0.00462963   4 t-inv F
  0.250000  0.083333  0.250000    0.00462963   4 t-inv F
 -0.250000 -0.083333 -0.250000    0.00462963   4 t-inv F
 -0.250000  0.250000  0.083333    0.00462963   4 t-inv F
  0.250000 -0.250000 -0.083333    0.00462963   4 t-inv F
 -0.250000  0.083333  0.250000    0.00462963   4 t-inv F
  0.250000 -0.083333 -0.250000    0.00462963   4 t-inv F
 -0.083333  0.250000  0.250000    0.00462963   4 t-inv F
  0.083333 -0.250000 -0.250000    0.00462963   4 t-inv F
 -0.250000 -0.250000  0.083333    0.00462963   4 t-inv F
  0.250000  0.250000 -0.083333    0.00462963   4 t-inv F
 -0.083333 -0.250000  0.250000    0.00462963   4 t-inv F
  0.083333  0.250000 -0.250000    0.00462963   4 t-inv F
 -0.250000 -0.083333  0.250000    0.00462963   4 t-inv F
  0.250000  0.083333 -0.250000    0.00462963   4 t-inv F
  0.250000 -0.250000  0.083333    0.00462963   4 t-inv F
 -0.250000  0.250000 -0.083333    0.00462963   4 t-inv F
  0.250000 -0.083333  0.250000    0.00462963   4 t-inv F
 -0.250000  0.083333 -0.250000    0.00462963   4 t-inv F
  0.083333 -0.250000  0.250000    0.00462963   4 t-inv F
 -0.083333  0.250000 -0.250000    0.00462963   4 t-inv F
 -0.416667 -0.250000 -0.083333    0.00462963   5 t-inv F
  0.083333  0.416667  0.250000    0.00462963   5 t-inv F
 -0.083333 -0.416667 -0.250000    0.00462963   5 t-inv F
  0.250000  0.083333  0.416667    0.00462963   5 t-inv F
 -0.250000 -0.083333 -0.416667    0.00462963   5 t-inv F
 -0.250000  0.416667  0.083333    0.00462963   5 t-inv F
  0.250000 -0.416667 -0.083333    0.00462963   5 t-inv F
 -0.416667  0.083333  0.250000    0.00462963   5 t-inv F
  0.416667 -0.083333 -0.250000    0.00462963   5 t-inv F
 -0.083333  0.250000  0.416667    0.00462963   5 t-inv F
  0.083333 -0.250000 -0.416667    0.00462963   5 t-inv F
 -0.416667 -0.250000  0.083333    0.00462963   5 t-inv F
  0.416667  0.250000 -0.083333    0.00462963   5 t-inv F
 -0.083333 -0.416667  0.250000    0.00462963   5 t-inv F
  0.083333  0.416667 -0.250000    0.00462963   5 t-inv F
 -0.250000 -0.083333  0.416667    0.00462963   5 t-inv F
  0.250000  0.083333 -0.416667    0.00462963   5 t-inv F
  0.250000 -0.416667  0.083333    0.00462963   5 t-inv F
 -0.250000  0.416667 -0.083333    0.00462963   5 t-inv F
  0.416667 -0.083333  0.250000    0.00462963   5 t-inv F
 -0.416667  0.083333 -0.250000    0.00462963   5 t-inv F
  0.083333 -0.250000  0.416667    0.00462963   5 t-inv F
 -0.083333  0.250000 -0.416667    0.00462963   5 t-inv F
  0.083333 -0.416667 -0.250000    0.00462963   5 t-inv F
 -0.083333  0.416667  0.250000    0.00462963   5 t-inv F
  0.250000 -0.083333 -0.416667    0.00462963   5 t-inv F
 -0.250000  0.083333  0.416667    0.00462963   5 t-inv F
  0.416667 -0.250000 -0.083333    0.00462963   5 t-inv F
 -0.416667  0.250000  0.083333    0.00462963   5 t-inv F
  0.083333  0.250000 -0.416667    0.00462963   5 t-inv F
 -0.083333 -0.250000  0.416667    0.00462963   5 t-inv F
  0.250000  0.416667 -0.083333    0.00462963   5 t-inv F
 -0.250000 -0.416667  0.083333    0.00462963   5 t-inv F
  0.416667  0.083333 -0.250000    0.00462963   5 t-inv F
 -0.416667 -0.083333  0.250000    0.00462963   5 t-inv F
 -0.250000  0.083333 -0.416667    0.00462963   5 t-inv F
  0.250000 -0.083333  0.416667    0.00462963   5 t-inv F
 -0.416667  0.250000 -0.083333    0.00462963   5 t-inv F
  0.416667 -0.250000  0.083333    0.00462963   5 t-inv F
 -0.083333  0.416667 -0.250000    0.00462963   5 t-inv F
  0.083333 -0.416667  0.250000    0.00462963   5 t-inv F
 -0.416667 -0.083333 -0.250000    0.00462963   5 t-inv F
  0.416667  0.083333  0.250000    0.00462963   5 t-inv F
 -0.250000 -0.416667 -0.083333    0.00462963   5 t-inv F
  0.250000  0.416667  0.083333    0.00462963   5 t-inv F
 -0.083333 -0.250000 -0.416667    0.00462963   5 t-inv F
  0.083333  0.250000  0.416667    0.00462963   5 t-inv F
 -0.416667 -0.416667 -0.083333    0.00462963   6 t-inv F
  0.083333  0.416667  0.416667    0.00462963   6 t-inv F
 -0.083333 -0.416667 -0.416667    0.00462963   6 t-inv F
  0.416667  0.083333  0.416667    0.00462963   6 t-inv F
 -0.416667 -0.083333 -0.416667    0.00462963   6 t-inv F
 -0.416667  0.416667  0.083333    0.00462963   6 t-inv F
  0.416667 -0.416667 -0.083333    0.00462963   6 t-inv F
 -0.416667  0.083333  0.416667    0.00462963   6 t-inv F
  0.416667 -0.083333 -0.416667    0.00462963   6 t-inv F
 -0.083333  0.416667  0.416667    0.00462963   6 t-inv F
  0.083333 -0.416667 -0.416667    0.00462963   6 t-inv F
 -0.416667 -0.416667  0.083333    0.00462963   6 t-inv F
  0.416667  0.416667 -0.083333    0.00462963   6 t-inv F
 -0.083333 -0.416667  0.416667    0.00462963   6 t-inv F
  0.083333  0.416667 -0.416667    0.00462963   6 t-inv F
 -0.416667 -0.083333  0.416667    0.00462963   6 t-inv F
  0.416667  0.083333 -0.416667    0.00462963   6 t-inv F
  0.416667 -0.416667  0.083333    0.00462963   6 t-inv F
 -0.416667  0.416667 -0.083333    0.00462963   6 t-inv F
  0.416667 -0.083333  0.416667    0.00462963   6 t-inv F
 -0.416667  0.083333 -0.416667    0.00462963   6 t-inv F
  0.083333 -0.416667  0.416667    0.00462963   6 t-inv F
 -0.083333  0.416667 -0.416667    0.00462963   6 t-inv F
 -0.250000 -0.250000 -0.250000    0.00462963   7 t-inv F
 -0.250000  0.250000  0.250000    0.00462963   7 t-inv F
  0.250000 -0.250000 -0.250000    0.00462963   7 t-inv F
 -0.250000 -0.250000  0.250000    0.00462963   7 t-inv F
  0.250000  0.250000 -0.250000    0.00462963   7 t-inv F
  0.250000 -0.250000  0.250000    0.00462963   7 t-inv F
 -0.250000  0.250000 -0.250000    0.00462963   7 t-inv F
 -0.416667 -0.250000 -0.250000    0.00462963   8 t-inv F
  0.250000  0.416667  0.250000    0.00462963   8 t-inv F
 -0.250000 -0.416667 -0.250000    0.00462963   8 t-inv F
  0.250000  0.250000  0.416667    0.00462963   8 t-inv F
 -0.250000 -0.250000 -0.416667    0.00462963   8 t-inv F
 -0.250000  0.416667  0.250000    0.00462963   8 t-inv F
  0.250000 -0.416667 -0.250000    0.00462963   8 t-inv F
 -0.416667  0.250000  0.250000    0.00462963   8 t-inv F
  0.416667 -0.250000 -0.250000    0.00462963   8 t-inv F
 -0.250000  0.250000  0.416667    0.00462963   8 t-inv F
  0.250000 -0.250000 -0.416667    0.00462963   8 t-inv F
 -0.416667 -0.250000  0.250000    0.00462963   8 t-inv F
  0.416667  0.250000 -0.250000    0.00462963   8 t-inv F
 -0.250000 -0.416667  0.250000    0.00462963   8 t-inv F
  0.250000  0.416667 -0.250000    0.00462963   8 t-inv F
 -0.250000 -0.250000  0.416667    0.00462963   8 t-inv F
  0.250000  0.250000 -0.416667    0.00462963   8 t-inv F
  0.250000 -0.416667  0.250000    0.00462963   8 t-inv F
 -0.250000  0.416667 -0.250000    0.00462963   8 t-inv F
  0.416667 -0.250000  0.250000    0.00462963   8 t-inv F
 -0.416667  0.250000 -0.250000    0.00462963   8 t-inv F
  0.250000 -0.250000  0.416667    0.00462963   8 t-inv F
 -0.250000  0.250000 -0.416667    0.00462963   8 t-inv F
 -0.416667 -0.416667 -0.250000    0.00462963   9 t-inv F
  0.250000  0.416667  0.416667    0.00462963   9 t-inv F
 -0.250000 -0.416667 -0.416667    0.00462963   9 t-inv F
  0.416667  0.250000  0.416667    0.00462963   9 t-inv F
 -0.416667 -0.250000 -0.416667    0.00462963   9 t-inv F
 -0.416667  0.416667  0.250000    0.00462963   9 t-inv F
  0.416667 -0.416667 -0.250000    0.00462963   9 t-inv F
 -0.416667  0.250000  0.416667    0.00462963   9 t-inv F
  0.416667 -0.250000 -0.416667    0.00462963   9 t-inv F
 -0.250000  0.416667  0.416667    0.00462963   9 t-inv F
  0.250000 -0.416667 -0.416667    0.00462963   9 t-inv F
 -0.416667 -0.416667  0.250000    0.00462963   9 t-inv F
  0.416667  0.416667 -0.250000    0.00462963   9 t-inv F
 -0.250000 -0.416667  0.416667    0.00462963   9 t-inv F
  0.250000  0.416667 -0.416667    0.00462963   9 t-inv F
 -0.416667 -0.250000  0.416667    0.00462963   9 t-inv F
  0.416667  0.250000 -0.416667    0.00462963   9 t-inv F
  0.416667 -0.416667  0.250000    0.00462963   9 t-inv F
 -0.416667  0.416667 -0.250000    0.00462963   9 t-inv F
  0.416667 -0.250000  0.416667    0.00462963   9 t-inv F
 -0.416667  0.250000 -0.416667    0.00462963   9 t-inv F
  0.250000 -0.416667  0.416667    0.00462963   9 t-inv F
 -0.250000  0.416667 -0.416667    0.00462963   9 t-inv F
 -0.416667 -0.416667 -0.416667    0.00462963  10 t-inv F
 -0.416667  0.416667  0.416667    0.00462963  10 t-inv F
  0.416667 -0.416667 -0.416667    0.00462963  10 t-inv F
 -0.416667 -0.416667  0.416667    0.00462963  10 t-inv F
  0.416667  0.416667 -0.416667    0.00462963  10 t-inv F
  0.416667 -0.416667  0.416667    0.00462963  10 t-inv F
 -0.416667  0.416667 -0.416667    0.00462963  10 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =     10   k-points in BZ     NKDIM =     10   number of bands    NBANDS=     64
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   8360
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of   9.88,  9.88,  9.88 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  19.75, 19.75, 19.75 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Al4                                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   7.51  7.51  7.51*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.1E-07   stopping-criterion for IOM
   NSW    =     85    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     85    inner block; outer block 
   IBRION =      6    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0500    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+48 mass=  -0.373E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =    -1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.39E-11  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.48       111.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.927799  1.753285 11.712032  0.860810
  Thomas-Fermi vector in A             =   2.053907
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 finite differences with symmetry
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           58
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi-smearing in eV        SIGMA  =   0.10


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.039691860     0.247543633  0.247543633  0.247543633


 
 k-points in units of 2pi/SCALE and weight: pymatgen with grid density = 882 / numbe
   0.02062864  0.02062864  0.02062864       0.037
   0.06188591  0.02062864  0.02062864       0.111
   0.10314318  0.02062864  0.02062864       0.111
   0.06188591  0.06188591  0.02062864       0.111
   0.10314318  0.06188591  0.02062864       0.222
   0.10314318  0.10314318  0.02062864       0.111
   0.06188591  0.06188591  0.06188591       0.037
   0.10314318  0.06188591  0.06188591       0.111
   0.10314318  0.10314318  0.06188591       0.111
   0.10314318  0.10314318  0.10314318       0.037
 
 k-points in reciprocal lattice and weights: pymatgen with grid density = 882 / numbe
   0.08333333  0.08333333  0.08333333       0.037
   0.25000000  0.08333333  0.08333333       0.111
   0.41666667  0.08333333  0.08333333       0.111
   0.25000000  0.25000000  0.08333333       0.111
   0.41666667  0.25000000  0.08333333       0.222
   0.41666667  0.41666667  0.08333333       0.111
   0.25000000  0.25000000  0.25000000       0.037
   0.41666667  0.25000000  0.25000000       0.111
   0.41666667  0.41666667  0.25000000       0.111
   0.41666667  0.41666667  0.41666667       0.037
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  2.01984593  2.01984593
   2.01984593  0.00000000  2.01984593
   2.01984593  2.01984593  0.00000000
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0833 0.0833 0.0833  plane waves:    1797
 k-point   2 :   0.2500 0.0833 0.0833  plane waves:    1784
 k-point   3 :   0.4167 0.0833 0.0833  plane waves:    1779
 k-point   4 :   0.2500 0.2500 0.0833  plane waves:    1780
 k-point   5 :   0.4167 0.2500 0.0833  plane waves:    1778
 k-point   6 :   0.4167 0.4167 0.0833  plane waves:    1762
 k-point   7 :   0.2500 0.2500 0.2500  plane waves:    1791
 k-point   8 :   0.4167 0.2500 0.2500  plane waves:    1770
 k-point   9 :   0.4167 0.4167 0.2500  plane waves:    1771
 k-point  10 :   0.4167 0.4167 0.4167  plane waves:    1772

 maximum and minimum number of plane-waves per node :      1797     1762

 maximum number of plane-waves:      1797
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    32453. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1306. kBytes
   fftplans  :        153. kBytes
   grid      :        675. kBytes
   one-center:         12. kBytes
   wavefun   :        307. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      12.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          481 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.439
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0018: real time    0.0031


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0728: real time    0.0922
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    1.3972: real time    1.6150
       DOS:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.4759: real time    1.7135

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1126721E+02  (-0.4412664E+03)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40388529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95069909
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.07135195
  eigenvalues    EBANDS =        47.17752796
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.26720849 eV

  energy without entropy =      -11.19585654  energy(sigma->0) =      -11.23153251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    2.4774: real time    2.7613
       DOS:  cpu time    0.0033: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.4807: real time    2.7648

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3804237E+01  (-0.3790692E+01)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40388529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95069909
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.05728328
  eigenvalues    EBANDS =        43.35922228
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.07144550 eV

  energy without entropy =      -15.01416222  energy(sigma->0) =      -15.04280386


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    1.4675: real time    1.6715
       DOS:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.4713: real time    1.6756

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1859574E-02  (-0.1859542E-02)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40388529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95069909
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.05726911
  eigenvalues    EBANDS =        43.35734854
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.07330508 eV

  energy without entropy =      -15.01603596  energy(sigma->0) =      -15.04467052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    4.2404: real time    4.6209
       DOS:  cpu time    0.0035: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    4.2439: real time    4.6246

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.9930647E-06  (-0.9930618E-06)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40388529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95069909
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.05726910
  eigenvalues    EBANDS =        43.35734753
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.07330607 eV

  energy without entropy =      -15.01603697  energy(sigma->0) =      -15.04467152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    1.4608: real time    1.6668
       DOS:  cpu time    0.0032: real time    0.0034
    CHARGE:  cpu time    0.0108: real time    0.0129
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.4783: real time    1.6867

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4291678E-10  ( 0.2977619E-13)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1478111 magnetization 

 Broyden mixing:
  rms(total) = 0.26156E+00    rms(broyden)= 0.26156E+00
  rms(prec ) = 0.47183E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40388529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95069909
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.05726910
  eigenvalues    EBANDS =        43.35734753
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.07330607 eV

  energy without entropy =      -15.01603697  energy(sigma->0) =      -15.04467152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0942
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    2.9544: real time    3.2628
       DOS:  cpu time    0.0033: real time    0.0035
    CHARGE:  cpu time    0.0105: real time    0.0125
    MIXING:  cpu time    0.0033: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.0517: real time    3.3783

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.5196290E-01  (-0.6590256E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1499144 magnetization 

 Broyden mixing:
  rms(total) = 0.15223E+00    rms(broyden)= 0.15223E+00
  rms(prec ) = 0.28912E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3381
  2.3381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.34075124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.80884546
  PAW double counting   =       379.81024926     -252.00474079
  entropy T*S    EENTRO =        -0.05701609
  eigenvalues    EBANDS =        43.21670675
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.02134317 eV

  energy without entropy =      -14.96432708  energy(sigma->0) =      -14.99283512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2902: real time    0.3076
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    2.7820: real time    3.0833
       DOS:  cpu time    0.0034: real time    0.0036
    CHARGE:  cpu time    0.0102: real time    0.0124
    MIXING:  cpu time    0.0031: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.0908: real time    3.4122

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.3793499E-01  (-0.1883762E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1539295 magnetization 

 Broyden mixing:
  rms(total) = 0.27012E-01    rms(broyden)= 0.27011E-01
  rms(prec ) = 0.29291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8627
  2.8627  2.8627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.40759455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.53155923
  PAW double counting   =       608.82817897     -481.04932116
  entropy T*S    EENTRO =        -0.05673623
  eigenvalues    EBANDS =        43.07056963
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.98340818 eV

  energy without entropy =      -14.92667195  energy(sigma->0) =      -14.95504006


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0950
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    2.1261: real time    2.3702
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0106: real time    0.0126
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2258: real time    2.4867

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1141143E-03  (-0.3602090E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542003 magnetization 

 Broyden mixing:
  rms(total) = 0.41832E-02    rms(broyden)= 0.41832E-02
  rms(prec ) = 0.53511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1083
  1.0626  2.5315  2.7307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.42228453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.51288649
  PAW double counting   =       556.19663232     -428.42942205
  entropy T*S    EENTRO =        -0.05675029
  eigenvalues    EBANDS =        43.07836257
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.98329406 eV

  energy without entropy =      -14.92654377  energy(sigma->0) =      -14.95491892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0951
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.5985: real time    3.9313
       DOS:  cpu time    0.0034: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.6842: real time    4.0318

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.9329804E-05  (-0.4266259E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542003 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.17558039
  -Hartree energ DENC   =        -0.42409534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50920393
  PAW double counting   =       563.49682770     -435.72906075
  entropy T*S    EENTRO =        -0.05674587
  eigenvalues    EBANDS =        43.07593904
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.98328473 eV

  energy without entropy =      -14.92653887  energy(sigma->0) =      -14.95491180


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6140       2 -72.6140       3 -72.6140       4 -72.6140
 
 
 
 E-fermi :   7.9276     XC(G=0): -10.2006     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9412      2.00000
      2       4.3359      2.00000
      3       4.3359      2.00000
      4       4.3359      2.00000
      5       7.5063      1.97085
      6       7.5063      1.97085
      7       7.5063      1.97085
      8      11.3014      0.00000
      9      11.3014      0.00000
     10      11.3014      0.00000
     11      13.7734      0.00000
     12      13.7734      0.00000
     13      13.7734      0.00000
     14      14.8902      0.00000
     15      14.8902      0.00000
     16      14.8902      0.00000
     17      18.0226      0.00000
     18      18.2693      0.00000
     19      18.2693      0.00000
     20      18.2693      0.00000
     21      20.0705      0.00000
     22      20.0705      0.00000
     23      22.7980      0.00000
     24      22.9949      0.00000
     25      22.9949      0.00000
     26      26.3120      0.00000
     27      26.4684      0.00000
     28      26.4684      0.00000
     29      29.6599      0.00000
     30      32.3319      0.00000
     31      32.3319      0.00000
     32      32.3319      0.00000
     33      33.6090      0.00000
     34      34.0235      0.00000
     35      34.0235      0.00000
     36      34.0689      0.00000
     37      34.0689      0.00000
     38      34.0689      0.00000
     39      34.2809      0.00000
     40      34.2809      0.00000
     41      34.2809      0.00000
     42      39.7741      0.00000
     43      39.7741      0.00000
     44      39.7741      0.00000
     45      41.2483      0.00000
     46      41.2483      0.00000
     47      41.2483      0.00000
     48      41.8004      0.00000
     49      41.8004      0.00000
     50      41.8004      0.00000
     51      42.0402      0.00000
     52      42.6067      0.00000
     53      42.6067      0.00000
     54      42.6067      0.00000
     55      44.0256      0.00000
     56      44.0256      0.00000
     57      44.0256      0.00000
     58      45.4108      0.00000
     59      45.4108      0.00000
     60      45.4108      0.00000
     61      47.0717      0.00000
     62      47.0717      0.00000
     63      47.0717      0.00000
     64      48.2774      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4387      2.00000
      2       1.9978      2.00000
      3       4.8085      2.00000
      4       4.8085      2.00000
      5       7.9559      0.85970
      6       7.9559      0.85970
      7       9.0798      0.00002
      8       9.0798      0.00002
      9      10.7014      0.00000
     10      11.7780      0.00000
     11      12.2200      0.00000
     12      12.2200      0.00000
     13      14.2013      0.00000
     14      15.3650      0.00000
     15      15.8643      0.00000
     16      17.6328      0.00000
     17      17.6328      0.00000
     18      18.0440      0.00000
     19      18.7059      0.00000
     20      19.3215      0.00000
     21      20.9868      0.00000
     22      20.9868      0.00000
     23      21.9273      0.00000
     24      22.8287      0.00000
     25      24.5948      0.00000
     26      25.5925      0.00000
     27      27.1146      0.00000
     28      29.1110      0.00000
     29      29.3764      0.00000
     30      29.3764      0.00000
     31      30.0477      0.00000
     32      30.5518      0.00000
     33      31.5315      0.00000
     34      31.5315      0.00000
     35      32.6895      0.00000
     36      33.9898      0.00000
     37      34.1476      0.00000
     38      34.1476      0.00000
     39      34.5714      0.00000
     40      34.7809      0.00000
     41      36.9464      0.00000
     42      37.5595      0.00000
     43      38.3701      0.00000
     44      38.3701      0.00000
     45      40.8593      0.00000
     46      41.0123      0.00000
     47      41.5514      0.00000
     48      41.5514      0.00000
     49      42.0216      0.00000
     50      42.0216      0.00000
     51      42.1660      0.00000
     52      42.2910      0.00000
     53      43.0730      0.00000
     54      43.0730      0.00000
     55      44.0162      0.00000
     56      44.1192      0.00000
     57      44.6722      0.00000
     58      44.6722      0.00000
     59      45.0552      0.00000
     60      45.5228      0.00000
     61      45.5228      0.00000
     62      46.7286      0.00000
     63      48.3445      0.00000
     64      48.3445      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4392      2.00000
      2       0.0464      2.00000
      3       5.7461      2.00000
      4       5.7461      2.00000
      5       7.1625      1.99905
      6       7.1625      1.99905
      7       8.9189      0.00010
      8       8.9189      0.00010
      9      10.4810      0.00000
     10      10.4810      0.00000
     11      12.6721      0.00000
     12      14.0553      0.00000
     13      14.4098      0.00000
     14      15.0580      0.00000
     15      16.3074      0.00000
     16      16.3425      0.00000
     17      17.6436      0.00000
     18      18.4749      0.00000
     19      19.5477      0.00000
     20      20.7211      0.00000
     21      21.2327      0.00000
     22      21.2327      0.00000
     23      24.1039      0.00000
     24      24.1039      0.00000
     25      25.4134      0.00000
     26      25.4134      0.00000
     27      27.4271      0.00000
     28      27.7037      0.00000
     29      28.1942      0.00000
     30      28.1942      0.00000
     31      28.8587      0.00000
     32      29.2623      0.00000
     33      30.6018      0.00000
     34      31.3112      0.00000
     35      32.0278      0.00000
     36      32.8505      0.00000
     37      33.6194      0.00000
     38      34.2868      0.00000
     39      34.2868      0.00000
     40      35.7722      0.00000
     41      36.7938      0.00000
     42      36.8307      0.00000
     43      37.8938      0.00000
     44      37.9615      0.00000
     45      37.9615      0.00000
     46      39.5558      0.00000
     47      40.2165      0.00000
     48      41.2776      0.00000
     49      41.2776      0.00000
     50      41.9865      0.00000
     51      41.9865      0.00000
     52      42.2491      0.00000
     53      43.1967      0.00000
     54      43.1967      0.00000
     55      44.1079      0.00000
     56      44.1079      0.00000
     57      44.9055      0.00000
     58      45.9202      0.00000
     59      45.9202      0.00000
     60      46.9397      0.00000
     61      48.0933      0.00000
     62      48.0933      0.00000
     63      48.5019      0.00000
     64      48.6025      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9381      2.00000
      2       2.4826      2.00000
      3       2.4826      2.00000
      4       5.2754      2.00000
      5       6.7694      1.99998
      6       8.5138      0.00567
      7       9.4914      0.00000
      8       9.4914      0.00000
      9      11.1796      0.00000
     10      11.1796      0.00000
     11      12.7000      0.00000
     12      12.7000      0.00000
     13      13.6592      0.00000
     14      14.6364      0.00000
     15      16.2834      0.00000
     16      16.5849      0.00000
     17      18.0844      0.00000
     18      18.0844      0.00000
     19      20.9729      0.00000
     20      21.3922      0.00000
     21      21.3922      0.00000
     22      22.2946      0.00000
     23      23.5281      0.00000
     24      23.7593      0.00000
     25      24.0836      0.00000
     26      24.0993      0.00000
     27      26.0838      0.00000
     28      27.3415      0.00000
     29      27.3415      0.00000
     30      28.8262      0.00000
     31      29.7209      0.00000
     32      30.9465      0.00000
     33      31.2429      0.00000
     34      31.5253      0.00000
     35      32.0270      0.00000
     36      32.0270      0.00000
     37      33.4993      0.00000
     38      33.4993      0.00000
     39      35.1634      0.00000
     40      35.1634      0.00000
     41      35.6357      0.00000
     42      35.7316      0.00000
     43      37.9172      0.00000
     44      39.4567      0.00000
     45      39.6007      0.00000
     46      39.6007      0.00000
     47      39.7412      0.00000
     48      40.6082      0.00000
     49      40.6082      0.00000
     50      42.7291      0.00000
     51      42.7291      0.00000
     52      43.3714      0.00000
     53      43.5500      0.00000
     54      44.8538      0.00000
     55      44.8538      0.00000
     56      45.4250      0.00000
     57      45.4250      0.00000
     58      45.4530      0.00000
     59      46.8104      0.00000
     60      47.1975      0.00000
     61      47.2506      0.00000
     62      47.2506      0.00000
     63      48.4602      0.00000
     64      49.0151      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9420      2.00000
      2       0.5384      2.00000
      3       3.4470      2.00000
      4       4.8743      2.00000
      5       6.2417      2.00000
      6       7.6413      1.89202
      7       9.4407      0.00000
      8      10.4343      0.00000
      9      10.7944      0.00000
     10      11.8263      0.00000
     11      12.2191      0.00000
     12      13.5120      0.00000
     13      13.5126      0.00000
     14      14.8742      0.00000
     15      14.9197      0.00000
     16      18.8530      0.00000
     17      18.9694      0.00000
     18      19.2312      0.00000
     19      20.2062      0.00000
     20      21.6418      0.00000
     21      22.1652      0.00000
     22      23.0936      0.00000
     23      23.1781      0.00000
     24      24.4309      0.00000
     25      24.8123      0.00000
     26      25.4863      0.00000
     27      25.6471      0.00000
     28      26.0890      0.00000
     29      26.9136      0.00000
     30      28.3262      0.00000
     31      28.6251      0.00000
     32      29.5238      0.00000
     33      30.2684      0.00000
     34      30.7663      0.00000
     35      31.2890      0.00000
     36      31.7412      0.00000
     37      32.1524      0.00000
     38      32.4152      0.00000
     39      34.3347      0.00000
     40      34.5240      0.00000
     41      34.6612      0.00000
     42      36.8060      0.00000
     43      37.5358      0.00000
     44      38.2798      0.00000
     45      38.3851      0.00000
     46      40.3785      0.00000
     47      40.5249      0.00000
     48      40.7688      0.00000
     49      41.8768      0.00000
     50      41.9895      0.00000
     51      42.4360      0.00000
     52      43.3802      0.00000
     53      43.3804      0.00000
     54      43.8332      0.00000
     55      43.9752      0.00000
     56      45.0813      0.00000
     57      46.5206      0.00000
     58      47.0043      0.00000
     59      47.0715      0.00000
     60      48.0304      0.00000
     61      48.5412      0.00000
     62      49.0620      0.00000
     63      49.5781      0.00000
     64      49.6327      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0471      2.00000
      2       1.5173      2.00000
      3       1.5173      2.00000
      4       2.9718      2.00000
      5       7.1757      1.99892
      6       8.5794      0.00295
      7       8.5794      0.00295
      8       9.9788      0.00000
      9      10.3851      0.00000
     10      11.7668      0.00000
     11      11.7668      0.00000
     12      13.1371      0.00000
     13      15.7599      0.00000
     14      15.7599      0.00000
     15      16.3661      0.00000
     16      18.2414      0.00000
     17      18.9536      0.00000
     18      20.9521      0.00000
     19      21.4387      0.00000
     20      21.4387      0.00000
     21      22.4862      0.00000
     22      22.4862      0.00000
     23      22.8259      0.00000
     24      25.2377      0.00000
     25      25.3498      0.00000
     26      25.3498      0.00000
     27      25.4753      0.00000
     28      25.5961      0.00000
     29      27.6320      0.00000
     30      28.0498      0.00000
     31      28.2282      0.00000
     32      28.2282      0.00000
     33      28.4235      0.00000
     34      29.4185      0.00000
     35      30.7119      0.00000
     36      30.7119      0.00000
     37      31.5386      0.00000
     38      32.4147      0.00000
     39      32.4147      0.00000
     40      32.5596      0.00000
     41      35.8190      0.00000
     42      36.5699      0.00000
     43      36.6863      0.00000
     44      36.6863      0.00000
     45      39.6534      0.00000
     46      39.6534      0.00000
     47      40.1472      0.00000
     48      40.3003      0.00000
     49      41.6593      0.00000
     50      43.1351      0.00000
     51      43.8183      0.00000
     52      43.8183      0.00000
     53      45.8095      0.00000
     54      45.8095      0.00000
     55      45.8703      0.00000
     56      46.2377      0.00000
     57      46.3560      0.00000
     58      46.3761      0.00000
     59      46.3761      0.00000
     60      48.7084      0.00000
     61      49.2820      0.00000
     62      49.2820      0.00000
     63      49.4813      0.00000
     64      50.4965      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4392      2.00000
      2       2.9656      2.00000
      3       2.9656      2.00000
      4       2.9656      2.00000
      5       7.2563      1.99758
      6       7.2563      1.99758
      7       7.2563      1.99758
      8      11.4540      0.00000
      9      11.6726      0.00000
     10      11.6726      0.00000
     11      11.6726      0.00000
     12      15.0661      0.00000
     13      15.0661      0.00000
     14      15.0661      0.00000
     15      16.7517      0.00000
     16      16.7517      0.00000
     17      16.7517      0.00000
     18      18.9286      0.00000
     19      18.9286      0.00000
     20      22.3785      0.00000
     21      22.7809      0.00000
     22      22.7809      0.00000
     23      24.1290      0.00000
     24      24.1290      0.00000
     25      24.1290      0.00000
     26      26.7147      0.00000
     27      26.7147      0.00000
     28      26.7147      0.00000
     29      26.7874      0.00000
     30      26.9095      0.00000
     31      26.9095      0.00000
     32      29.6152      0.00000
     33      29.6152      0.00000
     34      29.6152      0.00000
     35      32.5799      0.00000
     36      32.5799      0.00000
     37      32.5799      0.00000
     38      32.6579      0.00000
     39      33.3506      0.00000
     40      33.3506      0.00000
     41      33.3506      0.00000
     42      39.6159      0.00000
     43      39.9517      0.00000
     44      39.9517      0.00000
     45      39.9517      0.00000
     46      40.1309      0.00000
     47      40.1309      0.00000
     48      40.7766      0.00000
     49      40.7766      0.00000
     50      40.7766      0.00000
     51      42.9847      0.00000
     52      42.9847      0.00000
     53      42.9847      0.00000
     54      45.4714      0.00000
     55      45.4714      0.00000
     56      45.4714      0.00000
     57      46.5042      0.00000
     58      46.8258      0.00000
     59      46.8258      0.00000
     60      46.8258      0.00000
     61      48.5923      0.00000
     62      48.5923      0.00000
     63      48.7567      0.00000
     64      48.7567      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4466      2.00000
      2       1.0287      2.00000
      3       3.9219      2.00000
      4       3.9219      2.00000
      5       5.3802      2.00000
      6       5.3802      2.00000
      7       8.2008      0.12223
      8       9.6061      0.00000
      9      12.5661      0.00000
     10      12.5661      0.00000
     11      13.9819      0.00000
     12      13.9819      0.00000
     13      15.3075      0.00000
     14      15.9264      0.00000
     15      17.2172      0.00000
     16      17.6515      0.00000
     17      18.7806      0.00000
     18      19.2471      0.00000
     19      19.6503      0.00000
     20      19.6503      0.00000
     21      23.4638      0.00000
     22      23.4638      0.00000
     23      23.6655      0.00000
     24      24.2276      0.00000
     25      24.7943      0.00000
     26      24.9805      0.00000
     27      25.8911      0.00000
     28      27.1991      0.00000
     29      27.1991      0.00000
     30      27.3192      0.00000
     31      27.8036      0.00000
     32      28.7916      0.00000
     33      29.1313      0.00000
     34      29.1313      0.00000
     35      30.1165      0.00000
     36      30.9798      0.00000
     37      30.9798      0.00000
     38      31.6690      0.00000
     39      31.6690      0.00000
     40      33.0099      0.00000
     41      35.3679      0.00000
     42      38.8483      0.00000
     43      39.1404      0.00000
     44      39.1404      0.00000
     45      40.2081      0.00000
     46      40.2559      0.00000
     47      40.2559      0.00000
     48      40.6949      0.00000
     49      42.4563      0.00000
     50      42.5989      0.00000
     51      43.1136      0.00000
     52      43.8715      0.00000
     53      43.9408      0.00000
     54      43.9408      0.00000
     55      44.9215      0.00000
     56      45.5447      0.00000
     57      46.7507      0.00000
     58      46.8453      0.00000
     59      46.8453      0.00000
     60      46.9590      0.00000
     61      48.2439      0.00000
     62      48.2439      0.00000
     63      49.3723      0.00000
     64      50.0445      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.5392      2.00000
      2       2.0043      2.00000
      3       2.0043      2.00000
      4       3.4497      2.00000
      5       4.9041      2.00000
      6       6.3249      2.00000
      7       6.3249      2.00000
      8       7.7417      1.73042
      9      13.5033      0.00000
     10      14.8108      0.00000
     11      14.8108      0.00000
     12      16.1261      0.00000
     13      16.2025      0.00000
     14      16.2025      0.00000
     15      16.7985      0.00000
     16      18.6528      0.00000
     17      19.3879      0.00000
     18      20.3985      0.00000
     19      20.3985      0.00000
     20      20.7033      0.00000
     21      21.1246      0.00000
     22      21.8012      0.00000
     23      21.8012      0.00000
     24      23.3159      0.00000
     25      23.5837      0.00000
     26      26.0281      0.00000
     27      26.1776      0.00000
     28      26.1776      0.00000
     29      26.6751      0.00000
     30      27.7524      0.00000
     31      27.7524      0.00000
     32      28.4906      0.00000
     33      28.6942      0.00000
     34      28.6942      0.00000
     35      29.0056      0.00000
     36      30.3960      0.00000
     37      30.7365      0.00000
     38      30.8170      0.00000
     39      32.4054      0.00000
     40      32.4054      0.00000
     41      37.2032      0.00000
     42      37.3721      0.00000
     43      38.0671      0.00000
     44      38.0671      0.00000
     45      40.2918      0.00000
     46      40.4400      0.00000
     47      40.4400      0.00000
     48      41.9145      0.00000
     49      42.4101      0.00000
     50      42.4581      0.00000
     51      42.4581      0.00000
     52      43.9251      0.00000
     53      44.4451      0.00000
     54      45.2709      0.00000
     55      45.6566      0.00000
     56      45.6566      0.00000
     57      46.5805      0.00000
     58      47.8890      0.00000
     59      47.8890      0.00000
     60      48.2414      0.00000
     61      49.1749      0.00000
     62      49.3041      0.00000
     63      49.7491      0.00000
     64      49.7491      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.5183      2.00000
      2       2.9700      2.00000
      3       2.9700      2.00000
      4       2.9700      2.00000
      5       4.4321      2.00000
      6       4.4321      2.00000
      7       4.4321      2.00000
      8       5.8593      2.00000
      9      17.0195      0.00000
     10      17.0195      0.00000
     11      17.0195      0.00000
     12      17.6645      0.00000
     13      17.6645      0.00000
     14      17.6645      0.00000
     15      18.9643      0.00000
     16      18.9643      0.00000
     17      19.3185      0.00000
     18      19.3185      0.00000
     19      19.3185      0.00000
     20      20.2657      0.00000
     21      20.2657      0.00000
     22      21.5732      0.00000
     23      21.5732      0.00000
     24      21.5732      0.00000
     25      22.6243      0.00000
     26      24.1519      0.00000
     27      24.5540      0.00000
     28      24.5540      0.00000
     29      24.5540      0.00000
     30      25.0148      0.00000
     31      25.0148      0.00000
     32      25.0148      0.00000
     33      31.1634      0.00000
     34      31.1634      0.00000
     35      31.1634      0.00000
     36      31.5002      0.00000
     37      31.5002      0.00000
     38      32.8792      0.00000
     39      32.8792      0.00000
     40      32.8792      0.00000
     41      38.2770      0.00000
     42      39.1112      0.00000
     43      39.1112      0.00000
     44      39.1112      0.00000
     45      39.1591      0.00000
     46      39.1591      0.00000
     47      39.1591      0.00000
     48      40.4043      0.00000
     49      40.4043      0.00000
     50      40.4043      0.00000
     51      40.4405      0.00000
     52      40.4405      0.00000
     53      46.6016      0.00000
     54      46.6672      0.00000
     55      46.6672      0.00000
     56      46.6672      0.00000
     57      48.5386      0.00000
     58      48.8555      0.00000
     59      48.8555      0.00000
     60      50.0607      0.00000
     61      50.0607      0.00000
     62      50.0607      0.00000
     63      50.2045      0.00000
     64      50.2045      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.390  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 14.390  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000  -0.000   5.731   0.000  -0.000
 -0.000  -0.000   0.000   1.988   0.000   0.000   5.731   0.000
 -0.000   0.000  -0.000   0.000   1.988  -0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000  -0.000  16.436   0.000  -0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.436   0.000
  0.000   0.000  -0.000   0.000   5.731  -0.000   0.000  16.436
 total augmentation occupancy for first ion, spin component:           1
  3.362  -0.830  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.830   0.272   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   1.105   0.000   0.000  -0.070  -0.000  -0.000
 -0.000   0.000  -0.000   1.105  -0.000  -0.000  -0.070   0.000
  0.000  -0.000   0.000   0.000   1.105  -0.000   0.000  -0.070
  0.000  -0.000  -0.070  -0.000  -0.000   0.005  -0.000   0.000
  0.000   0.000  -0.000  -0.070   0.000  -0.000   0.005   0.000
 -0.000   0.000  -0.000   0.000  -0.070  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0112: real time    0.0143
    FORLOC:  cpu time    0.0015: real time    0.0015
    FORNL :  cpu time    0.0044: real time    0.0044
    STRESS:  cpu time    0.0477: real time    0.0487
    FORCOR:  cpu time    0.0443: real time    0.0559
    FORHAR:  cpu time    0.0128: real time    0.0158
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.05857   -98.05857   -98.05857    -0.00000     0.00000    -0.00000
  Hartree     0.14136     0.14136     0.14136    -0.00000    -0.00000    -0.00000
  E(xc)     -34.26555   -34.26555   -34.26555     0.00000     0.00000    -0.00000
  Local       1.42625     1.42625     1.42625     0.00000     0.00000     0.00000
  n-local    74.05884    75.15128    77.40542     0.20849     1.20440     0.51421
  augment    -4.11443    -4.11443    -4.11443    -0.00000     0.00000     0.00000
  Kinetic    58.92634    60.12872    61.40646     2.53974    -9.64695    -1.44051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00622     0.00622     0.00622     0.00000    -0.00000    -0.00000
  in kB       0.15119     0.15119     0.15119     0.00000    -0.00000    -0.00000
  external pressure =        0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.039691860     0.247543633  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.403E-14 -.179E-15 0.401E-16   -.118E-14 -.120E-15 -.115E-14   0.277E-24 0.719E-25 0.259E-24   0.913E-15 -.192E-15 -.267E-15
   0.398E-14 -.427E-14 -.429E-14   -.114E-14 0.158E-15 0.383E-15   0.620E-25 0.706E-25 0.154E-24   0.917E-15 0.191E-15 0.228E-15
   -.562E-15 0.268E-15 -.333E-13   0.122E-14 -.852E-16 0.383E-15   -.636E-25 -.121E-25 -.284E-25   -.893E-15 -.170E-15 0.279E-15
   0.240E-15 0.413E-15 0.599E-14   0.126E-14 0.193E-15 0.572E-15   0.893E-25 -.850E-25 0.733E-25   -.895E-15 0.177E-15 -.240E-15
 -----------------------------------------------------------------------------------------------
   0.768E-14 -.376E-14 -.315E-13   0.143E-15 0.146E-15 0.191E-15   0.364E-24 0.454E-25 0.458E-24   0.421E-16 0.585E-17 -.198E-18
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      0.00000      2.01985      2.01985        -0.000000      0.000000      0.000000
      2.01985      0.00000      2.01985        -0.000000     -0.000000      0.000000
      2.01985      2.01985      0.00000         0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.98328473 eV

  energy  without entropy=      -14.92653887  energy(sigma->0) =      -14.95491180
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0644


--------------------------------------------------------------------------------------------------------


 
 
Found     1 degrees of freedom:
 
 
        Directions for atom     1:
        --------------------------
 
              1.0000000000000000      0.0000000000000000      0.0000000000000000
        Strain: 6 additional degrees of freedom
        ---------------------------------------
 Finite differences:
   Step               POTIM =   5.000000000000000E-002
   Degrees of freedom DOF   =            7
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     1.0500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (  -4.2416764535,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (  -2.1208382267,   0.0000000000,   2.0198459302)
 A2 = (  -2.1208382267,   0.0000000000,  -2.0198459302)
 A3 = (   2.1208382267,  -2.0198459302,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (  -2.1208382267,   0.0000000000,   2.0198459302)
 A2 = (  -2.1208382267,   0.0000000000,  -2.0198459302)
 A3 = (   2.1208382267,  -2.0198459302,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333      8.000000
  0.416667  0.083333  0.083333      8.000000
  0.083333  0.250000  0.083333     16.000000
  0.250000  0.250000  0.083333     16.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.083333     16.000000
  0.250000  0.416667  0.083333     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.083333  0.250000  0.250000      8.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000      8.000000
  0.083333  0.416667  0.250000     16.000000
  0.250000  0.416667  0.250000     16.000000
  0.416667  0.416667  0.250000     16.000000
  0.083333  0.416667  0.416667      8.000000
  0.250000  0.416667  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.019646  0.020629  0.020629      8.000000
  0.058939  0.020629  0.020629      8.000000
  0.098232  0.020629  0.020629      8.000000
  0.019646  0.061886  0.020629     16.000000
  0.058939  0.061886  0.020629     16.000000
  0.098232  0.061886  0.020629     16.000000
  0.019646  0.103143  0.020629     16.000000
  0.058939  0.103143  0.020629     16.000000
  0.098232  0.103143  0.020629     16.000000
  0.019646  0.061886  0.061886      8.000000
  0.058939  0.061886  0.061886      8.000000
  0.098232  0.061886  0.061886      8.000000
  0.019646  0.103143  0.061886     16.000000
  0.058939  0.103143  0.061886     16.000000
  0.098232  0.103143  0.061886     16.000000
  0.019646  0.103143  0.103143      8.000000
  0.058939  0.103143  0.103143      8.000000
  0.098232  0.103143  0.103143      8.000000
 
    WAVPRE:  cpu time    0.1607: real time    0.1943
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0026: real time    0.0026
    ORTHCH:  cpu time    0.2656: real time    0.3268
     LOOP+:  cpu time   23.8438: real time   26.5470


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0742: real time    0.0895
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    6.2171: real time    6.8213
       DOS:  cpu time    0.0037: real time    0.0039
    CHARGE:  cpu time    0.0113: real time    0.0133
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    6.3107: real time    6.9325

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.3391678E-01  (-0.8179395E-01)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1610506 magnetization 

 Broyden mixing:
  rms(total) = 0.53807E-01    rms(broyden)= 0.53807E-01
  rms(prec ) = 0.11253E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.41748397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.82501590
  PAW double counting   =       563.44473204     -435.67666305
  entropy T*S    EENTRO =        -0.05348859
  eigenvalues    EBANDS =        38.61713264
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94937729 eV

  energy without entropy =      -14.89588870  energy(sigma->0) =      -14.92263299


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0946
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    2.7997: real time    3.1770
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0114: real time    0.0134
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.8995: real time    3.2936

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.3084256E-02  (-0.2275784E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1602676 magnetization 

 Broyden mixing:
  rms(total) = 0.30913E-01    rms(broyden)= 0.30913E-01
  rms(prec ) = 0.68515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2061
  2.2061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40891281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.85395504
  PAW double counting   =       539.01936387     -411.24181458
  entropy T*S    EENTRO =        -0.05355869
  eigenvalues    EBANDS =        38.63117469
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94629303 eV

  energy without entropy =      -14.89273434  energy(sigma->0) =      -14.91951369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0957
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    6.2773: real time    6.8850
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0110: real time    0.0135
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    6.3777: real time    7.0027

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) : 0.2056669E-02  (-0.1243997E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592907 magnetization 

 Broyden mixing:
  rms(total) = 0.61685E-02    rms(broyden)= 0.61685E-02
  rms(prec ) = 0.68706E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2490
  1.9442  2.5538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40557720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.89691163
  PAW double counting   =       509.93306617     -382.13995276
  entropy T*S    EENTRO =        -0.05366669
  eigenvalues    EBANDS =        38.65739623
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94423636 eV

  energy without entropy =      -14.89056967  energy(sigma->0) =      -14.91740302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0950
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    3.7099: real time    4.1512
       DOS:  cpu time    0.0037: real time    0.0039
    CHARGE:  cpu time    0.0116: real time    0.0136
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    4.2683

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1182032E-04  (-0.6123391E-06)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592144 magnetization 

 Broyden mixing:
  rms(total) = 0.18649E-02    rms(broyden)= 0.18649E-02
  rms(prec ) = 0.18996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0800
  0.9930  2.5841  2.6629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40480237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.90066248
  PAW double counting   =       516.61630214     -388.82141570
  entropy T*S    EENTRO =        -0.05367093
  eigenvalues    EBANDS =        38.65861526
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94422454 eV

  energy without entropy =      -14.89055362  energy(sigma->0) =      -14.91738908


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0953
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    6.3362: real time    6.9303
       DOS:  cpu time    0.0036: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.4221: real time    7.0312

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.8991064E-06  (-0.1429013E-07)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592144 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40445293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.90137603
  PAW double counting   =       519.56297528     -391.76770091
  entropy T*S    EENTRO =        -0.05367072
  eigenvalues    EBANDS =        38.65859214
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94422364 eV

  energy without entropy =      -14.89055292  energy(sigma->0) =      -14.91738828


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -73.1784       2 -73.1784       3 -73.1784       4 -73.1784
 
 
 
 E-fermi :   7.4858     XC(G=0): -10.0250     alpha+bet :-14.1843


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -3.1138      2.00000
      2       3.5388      2.00000
      3       4.1727      2.00000
      4       4.1727      2.00000
      5       6.3450      1.99998
      6       7.3447      1.60805
      7       7.3447      1.60805
      8      10.5308      0.00000
      9      10.5308      0.00000
     10      11.1408      0.00000
     11      12.7541      0.00000
     12      12.7541      0.00000
     13      13.6334      0.00000
     14      14.0311      0.00000
     15      14.0311      0.00000
     16      14.7030      0.00000
     17      17.0207      0.00000
     18      17.0207      0.00000
     19      17.2519      0.00000
     20      17.9789      0.00000
     21      19.0858      0.00000
     22      19.4391      0.00000
     23      21.7729      0.00000
     24      21.9064      0.00000
     25      21.9509      0.00000
     26      24.4039      0.00000
     27      25.4053      0.00000
     28      26.3739      0.00000
     29      28.7170      0.00000
     30      30.6695      0.00000
     31      30.6695      0.00000
     32      30.8043      0.00000
     33      31.4483      0.00000
     34      32.0116      0.00000
     35      32.0116      0.00000
     36      32.9685      0.00000
     37      33.2099      0.00000
     38      33.2362      0.00000
     39      33.7296      0.00000
     40      33.7296      0.00000
     41      33.9102      0.00000
     42      37.9383      0.00000
     43      37.9383      0.00000
     44      38.1835      0.00000
     45      38.4648      0.00000
     46      38.4648      0.00000
     47      40.2353      0.00000
     48      40.3186      0.00000
     49      40.5469      0.00000
     50      40.5878      0.00000
     51      40.5878      0.00000
     52      41.3123      0.00000
     53      41.3663      0.00000
     54      41.3663      0.00000
     55      42.1787      0.00000
     56      42.9140      0.00000
     57      43.1104      0.00000
     58      43.1104      0.00000
     59      44.4224      0.00000
     60      44.4224      0.00000
     61      44.8391      0.00000
     62      45.4826      0.00000
     63      46.0316      0.00000
     64      46.0316      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.6577      2.00000
      2       1.3822      2.00000
      3       4.6033      2.00000
      4       4.6033      2.00000
      5       7.7595      0.12173
      6       7.7595      0.12173
      7       8.4785      0.00010
      8       8.4785      0.00010
      9       9.3015      0.00000
     10      11.5629      0.00000
     11      11.5847      0.00000
     12      11.5847      0.00000
     13      14.0240      0.00000
     14      15.1292      0.00000
     15      15.2855      0.00000
     16      16.2663      0.00000
     17      16.2663      0.00000
     18      17.5375      0.00000
     19      18.3697      0.00000
     20      18.6291      0.00000
     21      19.5283      0.00000
     22      19.5283      0.00000
     23      20.1665      0.00000
     24      21.5234      0.00000
     25      23.3225      0.00000
     26      24.4276      0.00000
     27      26.8698      0.00000
     28      27.1807      0.00000
     29      27.1807      0.00000
     30      27.8502      0.00000
     31      29.4533      0.00000
     32      29.6321      0.00000
     33      29.6321      0.00000
     34      29.9146      0.00000
     35      31.5147      0.00000
     36      32.6975      0.00000
     37      33.7414      0.00000
     38      33.7414      0.00000
     39      33.9766      0.00000
     40      34.3829      0.00000
     41      34.9591      0.00000
     42      35.4090      0.00000
     43      37.6553      0.00000
     44      37.6553      0.00000
     45      38.8779      0.00000
     46      39.5517      0.00000
     47      39.9921      0.00000
     48      39.9921      0.00000
     49      40.7962      0.00000
     50      40.9153      0.00000
     51      41.4634      0.00000
     52      41.4634      0.00000
     53      41.6167      0.00000
     54      41.8044      0.00000
     55      42.6014      0.00000
     56      42.6014      0.00000
     57      43.2068      0.00000
     58      43.2068      0.00000
     59      43.2962      0.00000
     60      44.1560      0.00000
     61      44.1560      0.00000
     62      45.2729      0.00000
     63      46.6390      0.00000
     64      46.6390      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.7497      2.00000
      2      -0.3981      2.00000
      3       5.4602      2.00000
      4       5.4602      2.00000
      5       6.7479      1.99875
      6       6.7479      1.99875
      7       8.6351      0.00002
      8       8.6351      0.00002
      9       9.9861      0.00000
     10       9.9861      0.00000
     11      12.3772      0.00000
     12      12.6998      0.00000
     13      13.6448      0.00000
     14      14.8059      0.00000
     15      15.9700      0.00000
     16      15.9788      0.00000
     17      16.3829      0.00000
     18      17.1894      0.00000
     19      19.1245      0.00000
     20      19.5231      0.00000
     21      19.5231      0.00000
     22      20.1816      0.00000
     23      22.2304      0.00000
     24      22.2304      0.00000
     25      23.5277      0.00000
     26      23.5277      0.00000
     27      26.1855      0.00000
     28      26.4852      0.00000
     29      26.4852      0.00000
     30      26.7883      0.00000
     31      28.1960      0.00000
     32      28.3662      0.00000
     33      29.1430      0.00000
     34      30.6255      0.00000
     35      30.6285      0.00000
     36      31.3211      0.00000
     37      32.6360      0.00000
     38      33.8542      0.00000
     39      33.8542      0.00000
     40      34.9383      0.00000
     41      35.3831      0.00000
     42      35.8833      0.00000
     43      37.0568      0.00000
     44      37.6596      0.00000
     45      37.6596      0.00000
     46      38.0854      0.00000
     47      38.3662      0.00000
     48      40.1440      0.00000
     49      40.1440      0.00000
     50      40.2120      0.00000
     51      41.5985      0.00000
     52      41.5985      0.00000
     53      42.7749      0.00000
     54      42.7749      0.00000
     55      43.3403      0.00000
     56      43.5540      0.00000
     57      43.5540      0.00000
     58      44.5794      0.00000
     59      44.5794      0.00000
     60      44.8051      0.00000
     61      45.1972      0.00000
     62      46.6673      0.00000
     63      47.4101      0.00000
     64      47.4101      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.1567      2.00000
      2       1.8697      2.00000
      3       2.2703      2.00000
      4       5.0739      2.00000
      5       6.1846      2.00000
      6       8.2797      0.00071
      7       8.9144      0.00000
      8       9.2790      0.00000
      9       9.7975      0.00000
     10      10.9761      0.00000
     11      12.0573      0.00000
     12      12.4453      0.00000
     13      13.0777      0.00000
     14      13.5126      0.00000
     15      15.3933      0.00000
     16      16.0019      0.00000
     17      16.7232      0.00000
     18      17.8590      0.00000
     19      19.8672      0.00000
     20      19.9337      0.00000
     21      20.6012      0.00000
     22      21.0899      0.00000
     23      22.3502      0.00000
     24      22.5323      0.00000
     25      22.9513      0.00000
     26      23.5028      0.00000
     27      25.1428      0.00000
     28      25.1474      0.00000
     29      26.7544      0.00000
     30      27.2476      0.00000
     31      29.2034      0.00000
     32      29.3120      0.00000
     33      30.3763      0.00000
     34      30.5265      0.00000
     35      30.6046      0.00000
     36      30.9602      0.00000
     37      32.0176      0.00000
     38      32.4635      0.00000
     39      33.6699      0.00000
     40      34.7413      0.00000
     41      34.7489      0.00000
     42      35.1530      0.00000
     43      35.7740      0.00000
     44      37.8494      0.00000
     45      37.9085      0.00000
     46      38.1596      0.00000
     47      38.3224      0.00000
     48      39.1534      0.00000
     49      39.5616      0.00000
     50      41.3026      0.00000
     51      42.0169      0.00000
     52      42.2407      0.00000
     53      42.2575      0.00000
     54      42.7511      0.00000
     55      43.1889      0.00000
     56      43.4715      0.00000
     57      43.7523      0.00000
     58      43.8870      0.00000
     59      44.8303      0.00000
     60      45.4230      0.00000
     61      45.6760      0.00000
     62      45.9734      0.00000
     63      46.7615      0.00000
     64      46.7732      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.2517      2.00000
      2       0.0954      2.00000
      3       3.1485      2.00000
      4       4.4546      2.00000
      5       5.9420      2.00000
      6       7.2214      1.86737
      7       9.1346      0.00000
      8      10.1477      0.00000
      9      10.3885      0.00000
     10      11.4119      0.00000
     11      11.8615      0.00000
     12      13.0309      0.00000
     13      13.0538      0.00000
     14      13.3408      0.00000
     15      14.4595      0.00000
     16      16.7946      0.00000
     17      17.5312      0.00000
     18      18.6469      0.00000
     19      19.7187      0.00000
     20      19.9113      0.00000
     21      21.0673      0.00000
     22      21.7696      0.00000
     23      22.6175      0.00000
     24      23.1959      0.00000
     25      23.4984      0.00000
     26      24.0943      0.00000
     27      24.5208      0.00000
     28      25.1485      0.00000
     29      25.2205      0.00000
     30      26.8640      0.00000
     31      27.1886      0.00000
     32      27.7435      0.00000
     33      28.7283      0.00000
     34      30.1274      0.00000
     35      30.2378      0.00000
     36      30.8612      0.00000
     37      31.5990      0.00000
     38      31.6018      0.00000
     39      33.1139      0.00000
     40      34.2454      0.00000
     41      34.2518      0.00000
     42      35.6839      0.00000
     43      36.7062      0.00000
     44      37.4545      0.00000
     45      37.4674      0.00000
     46      38.6342      0.00000
     47      38.7842      0.00000
     48      39.9862      0.00000
     49      40.4718      0.00000
     50      40.8061      0.00000
     51      41.0886      0.00000
     52      41.4064      0.00000
     53      42.7860      0.00000
     54      42.9337      0.00000
     55      43.1920      0.00000
     56      43.2368      0.00000
     57      45.2421      0.00000
     58      45.3429      0.00000
     59      45.8488      0.00000
     60      45.9962      0.00000
     61      46.1066      0.00000
     62      46.9663      0.00000
     63      48.0860      0.00000
     64      48.1135      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.2608      2.00000
      2       1.0776      2.00000
      3       1.2127      2.00000
      4       2.5382      2.00000
      5       6.8824      1.99522
      6       8.1604      0.00235
      7       8.2893      0.00065
      8       9.5617      0.00000
      9      10.0790      0.00000
     10      11.3353      0.00000
     11      11.4657      0.00000
     12      12.7078      0.00000
     13      14.0306      0.00000
     14      15.0605      0.00000
     15      15.3812      0.00000
     16      17.3735      0.00000
     17      17.3998      0.00000
     18      19.4105      0.00000
     19      20.1238      0.00000
     20      20.8794      0.00000
     21      21.0031      0.00000
     22      21.6783      0.00000
     23      22.0926      0.00000
     24      23.8056      0.00000
     25      24.0680      0.00000
     26      24.1816      0.00000
     27      24.5601      0.00000
     28      24.8233      0.00000
     29      26.3695      0.00000
     30      26.4528      0.00000
     31      26.8404      0.00000
     32      27.4797      0.00000
     33      27.6634      0.00000
     34      28.2297      0.00000
     35      28.9717      0.00000
     36      29.9131      0.00000
     37      30.9786      0.00000
     38      31.6876      0.00000
     39      31.7898      0.00000
     40      31.8092      0.00000
     41      35.1059      0.00000
     42      35.6101      0.00000
     43      35.6142      0.00000
     44      35.8028      0.00000
     45      38.3392      0.00000
     46      38.3549      0.00000
     47      38.5012      0.00000
     48      39.4230      0.00000
     49      39.9945      0.00000
     50      41.2989      0.00000
     51      42.0439      0.00000
     52      42.4181      0.00000
     53      43.6990      0.00000
     54      43.8469      0.00000
     55      44.1143      0.00000
     56      44.3702      0.00000
     57      44.8069      0.00000
     58      44.9485      0.00000
     59      45.0054      0.00000
     60      46.8700      0.00000
     61      46.8747      0.00000
     62      47.5563      0.00000
     63      47.6979      0.00000
     64      48.4023      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.6575      2.00000
      2       2.3557      2.00000
      3       2.7546      2.00000
      4       2.7546      2.00000
      5       6.6613      1.99947
      6       6.6613      1.99947
      7       7.0473      1.97538
      8      10.2509      0.00000
      9      10.8691      0.00000
     10      11.4606      0.00000
     11      11.4606      0.00000
     12      13.9490      0.00000
     13      13.9490      0.00000
     14      14.8914      0.00000
     15      15.8609      0.00000
     16      15.8609      0.00000
     17      16.4511      0.00000
     18      17.7441      0.00000
     19      18.4150      0.00000
     20      20.8673      0.00000
     21      21.4717      0.00000
     22      22.5889      0.00000
     23      22.7067      0.00000
     24      22.7067      0.00000
     25      23.8365      0.00000
     26      25.1635      0.00000
     27      25.1635      0.00000
     28      25.6781      0.00000
     29      25.9690      0.00000
     30      26.0660      0.00000
     31      26.1609      0.00000
     32      28.5095      0.00000
     33      28.5095      0.00000
     34      28.5700      0.00000
     35      30.6528      0.00000
     36      31.4379      0.00000
     37      31.8683      0.00000
     38      31.8683      0.00000
     39      32.0046      0.00000
     40      32.2592      0.00000
     41      32.2592      0.00000
     42      37.1541      0.00000
     43      38.1510      0.00000
     44      38.1510      0.00000
     45      38.2045      0.00000
     46      38.2628      0.00000
     47      38.7451      0.00000
     48      39.8691      0.00000
     49      39.8919      0.00000
     50      39.8919      0.00000
     51      41.1208      0.00000
     52      41.3288      0.00000
     53      41.3288      0.00000
     54      43.4826      0.00000
     55      43.4826      0.00000
     56      44.6345      0.00000
     57      44.7666      0.00000
     58      44.9300      0.00000
     59      45.2322      0.00000
     60      45.2322      0.00000
     61      46.1884      0.00000
     62      46.3367      0.00000
     63      47.5688      0.00000
     64      47.7781      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.7555      2.00000
      2       0.5873      2.00000
      3       3.6288      2.00000
      4       3.6288      2.00000
      5       4.9428      2.00000
      6       4.9428      2.00000
      7       7.9061      0.02946
      8       9.1844      0.00000
      9      12.2792      0.00000
     10      12.2792      0.00000
     11      13.4900      0.00000
     12      13.4900      0.00000
     13      13.5892      0.00000
     14      15.6759      0.00000
     15      16.8527      0.00000
     16      17.2025      0.00000
     17      17.2325      0.00000
     18      17.9589      0.00000
     19      17.9589      0.00000
     20      18.1738      0.00000
     21      21.4972      0.00000
     22      21.4972      0.00000
     23      22.6870      0.00000
     24      23.4059      0.00000
     25      24.3311      0.00000
     26      24.5982      0.00000
     27      25.3933      0.00000
     28      25.7234      0.00000
     29      25.7234      0.00000
     30      26.1228      0.00000
     31      26.7667      0.00000
     32      28.0354      0.00000
     33      28.0639      0.00000
     34      28.0639      0.00000
     35      28.6009      0.00000
     36      30.3401      0.00000
     37      30.3401      0.00000
     38      30.9000      0.00000
     39      30.9000      0.00000
     40      31.3399      0.00000
     41      33.7766      0.00000
     42      36.8629      0.00000
     43      37.8347      0.00000
     44      37.8347      0.00000
     45      38.5800      0.00000
     46      39.8331      0.00000
     47      39.8331      0.00000
     48      39.9387      0.00000
     49      40.6858      0.00000
     50      41.1843      0.00000
     51      41.2685      0.00000
     52      42.4918      0.00000
     53      42.4918      0.00000
     54      43.2287      0.00000
     55      43.4037      0.00000
     56      43.5752      0.00000
     57      44.7946      0.00000
     58      45.1573      0.00000
     59      46.0123      0.00000
     60      46.0123      0.00000
     61      46.9561      0.00000
     62      46.9561      0.00000
     63      47.1929      0.00000
     64      47.9764      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.2323      2.00000
      2       1.5665      2.00000
      3       1.7011      2.00000
      4       3.0218      2.00000
      5       4.5961      2.00000
      6       5.8944      2.00000
      7       6.0251      2.00000
      8       7.3153      1.69239
      9      13.2031      0.00000
     10      14.3656      0.00000
     11      14.4043      0.00000
     12      14.5967      0.00000
     13      15.4976      0.00000
     14      15.6814      0.00000
     15      15.8234      0.00000
     16      17.7962      0.00000
     17      17.8141      0.00000
     18      18.7290      0.00000
     19      19.5713      0.00000
     20      19.9265      0.00000
     21      19.9535      0.00000
     22      20.3846      0.00000
     23      21.3800      0.00000
     24      21.9224      0.00000
     25      22.5935      0.00000
     26      24.3892      0.00000
     27      25.0012      0.00000
     28      25.4300      0.00000
     29      26.2359      0.00000
     30      26.8577      0.00000
     31      27.2410      0.00000
     32      27.4215      0.00000
     33      27.8465      0.00000
     34      28.0835      0.00000
     35      28.5247      0.00000
     36      28.7337      0.00000
     37      29.6032      0.00000
     38      29.9304      0.00000
     39      30.7149      0.00000
     40      31.3618      0.00000
     41      35.8367      0.00000
     42      35.9460      0.00000
     43      36.4412      0.00000
     44      36.6802      0.00000
     45      38.4618      0.00000
     46      38.5260      0.00000
     47      39.0458      0.00000
     48      40.4378      0.00000
     49      41.1697      0.00000
     50      41.1892      0.00000
     51      41.3716      0.00000
     52      42.2412      0.00000
     53      43.4398      0.00000
     54      43.6530      0.00000
     55      44.5999      0.00000
     56      44.8497      0.00000
     57      45.5452      0.00000
     58      45.7227      0.00000
     59      45.8684      0.00000
     60      45.9561      0.00000
     61      46.9292      0.00000
     62      47.6318      0.00000
     63      47.9402      0.00000
     64      48.1754      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.2137      2.00000
      2       2.5393      2.00000
      3       2.6726      2.00000
      4       2.6726      2.00000
      5       3.9915      2.00000
      6       3.9915      2.00000
      7       4.1235      2.00000
      8       5.4269      2.00000
      9      15.3344      0.00000
     10      16.3637      0.00000
     11      16.3637      0.00000
     12      16.6804      0.00000
     13      16.6804      0.00000
     14      17.4142      0.00000
     15      17.5383      0.00000
     16      18.5291      0.00000
     17      18.5291      0.00000
     18      18.5882      0.00000
     19      18.6627      0.00000
     20      18.7131      0.00000
     21      20.0364      0.00000
     22      20.2094      0.00000
     23      20.2094      0.00000
     24      21.2133      0.00000
     25      21.7768      0.00000
     26      22.9968      0.00000
     27      23.3360      0.00000
     28      23.5248      0.00000
     29      23.5248      0.00000
     30      24.1928      0.00000
     31      24.5325      0.00000
     32      24.5325      0.00000
     33      29.6633      0.00000
     34      29.6633      0.00000
     35      29.9557      0.00000
     36      30.6010      0.00000
     37      30.7187      0.00000
     38      31.2911      0.00000
     39      31.9219      0.00000
     40      31.9219      0.00000
     41      36.6794      0.00000
     42      37.2068      0.00000
     43      37.2371      0.00000
     44      37.2371      0.00000
     45      37.3037      0.00000
     46      38.1060      0.00000
     47      38.1060      0.00000
     48      38.5181      0.00000
     49      39.1958      0.00000
     50      39.1958      0.00000
     51      39.3517      0.00000
     52      39.6015      0.00000
     53      44.3134      0.00000
     54      44.6543      0.00000
     55      44.6543      0.00000
     56      44.8595      0.00000
     57      46.2570      0.00000
     58      46.8002      0.00000
     59      47.1850      0.00000
     60      47.1850      0.00000
     61      48.2477      0.00000
     62      48.4582      0.00000
     63      48.6272      0.00000
     64      48.6307      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.6113      2.00000
      2       1.8293      2.00000
      3       4.0165      2.00000
      4       4.6469      2.00000
      5       6.8211      1.99741
      6       7.7904      0.09079
      7       8.3109      0.00052
      8       8.8897      0.00000
      9      10.5427      0.00000
     10      11.0125      0.00000
     11      11.0304      0.00000
     12      12.0297      0.00000
     13      13.1880      0.00000
     14      14.5085      0.00000
     15      15.0990      0.00000
     16      16.9092      0.00000
     17      17.0781      0.00000
     18      17.4547      0.00000
     19      17.4604      0.00000
     20      18.5239      0.00000
     21      19.7942      0.00000
     22      20.7303      0.00000
     23      20.7618      0.00000
     24      22.5412      0.00000
     25      23.6903      0.00000
     26      24.3196      0.00000
     27      25.6618      0.00000
     28      28.1531      0.00000
     29      28.5865      0.00000
     30      28.7821      0.00000
     31      28.8625      0.00000
     32      29.0262      0.00000
     33      30.4507      0.00000
     34      30.8888      0.00000
     35      31.2277      0.00000
     36      31.7883      0.00000
     37      31.8569      0.00000
     38      32.8444      0.00000
     39      32.9178      0.00000
     40      34.2536      0.00000
     41      35.9635      0.00000
     42      36.6119      0.00000
     43      36.6288      0.00000
     44      36.6686      0.00000
     45      38.3814      0.00000
     46      38.5769      0.00000
     47      39.6896      0.00000
     48      40.1720      0.00000
     49      40.2401      0.00000
     50      40.3552      0.00000
     51      40.3882      0.00000
     52      41.1828      0.00000
     53      41.5081      0.00000
     54      41.8258      0.00000
     55      42.3879      0.00000
     56      42.4028      0.00000
     57      43.0116      0.00000
     58      43.1789      0.00000
     59      43.4527      0.00000
     60      43.6513      0.00000
     61      44.6035      0.00000
     62      45.4545      0.00000
     63      45.7184      0.00000
     64      47.3881      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.6113      2.00000
      2      -0.1246      2.00000
      3       4.9676      2.00000
      4       5.5877      2.00000
      5       6.3949      1.99996
      6       6.9958      1.98522
      7       7.7951      0.08685
      8       8.7126      0.00001
      9       9.3063      0.00000
     10      10.2352      0.00000
     11      11.9118      0.00000
     12      13.2907      0.00000
     13      14.0554      0.00000
     14      14.2517      0.00000
     15      15.3564      0.00000
     16      15.4550      0.00000
     17      16.8295      0.00000
     18      18.2598      0.00000
     19      18.3115      0.00000
     20      19.5288      0.00000
     21      20.5153      0.00000
     22      21.0431      0.00000
     23      23.0746      0.00000
     24      23.7691      0.00000
     25      24.7485      0.00000
     26      25.0889      0.00000
     27      25.6554      0.00000
     28      26.7564      0.00000
     29      27.0281      0.00000
     30      27.0625      0.00000
     31      27.7322      0.00000
     32      28.1345      0.00000
     33      29.3822      0.00000
     34      30.1929      0.00000
     35      30.8046      0.00000
     36      31.9035      0.00000
     37      32.2139      0.00000
     38      32.6662      0.00000
     39      32.6663      0.00000
     40      33.6340      0.00000
     41      35.4781      0.00000
     42      36.0296      0.00000
     43      36.1040      0.00000
     44      36.1675      0.00000
     45      36.6529      0.00000
     46      38.5778      0.00000
     47      38.6387      0.00000
     48      38.9956      0.00000
     49      39.2766      0.00000
     50      39.8919      0.00000
     51      39.9093      0.00000
     52      40.3859      0.00000
     53      40.8686      0.00000
     54      41.2517      0.00000
     55      42.0962      0.00000
     56      42.5090      0.00000
     57      43.0942      0.00000
     58      44.0181      0.00000
     59      44.2525      0.00000
     60      45.4593      0.00000
     61      45.8576      0.00000
     62      46.5002      0.00000
     63      46.5944      0.00000
     64      47.9156      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.1599      2.00000
      2       0.3224      2.00000
      3       2.8401      2.00000
      4       4.2820      2.00000
      5       6.0282      2.00000
      6       7.4364      1.24243
      7       9.2213      0.00000
      8       9.8509      0.00000
      9      10.4819      0.00000
     10      10.8733      0.00000
     11      11.2432      0.00000
     12      12.0841      0.00000
     13      12.9265      0.00000
     14      14.2754      0.00000
     15      14.6666      0.00000
     16      17.6212      0.00000
     17      18.4932      0.00000
     18      18.6440      0.00000
     19      18.9209      0.00000
     20      20.6966      0.00000
     21      21.3911      0.00000
     22      21.5888      0.00000
     23      22.5390      0.00000
     24      22.5553      0.00000
     25      23.4798      0.00000
     26      24.4578      0.00000
     27      25.0929      0.00000
     28      25.3975      0.00000
     29      25.6345      0.00000
     30      27.6024      0.00000
     31      27.9092      0.00000
     32      28.7145      0.00000
     33      28.8309      0.00000
     34      29.1778      0.00000
     35      30.2069      0.00000
     36      30.2523      0.00000
     37      30.9835      0.00000
     38      31.7618      0.00000
     39      33.2102      0.00000
     40      33.2614      0.00000
     41      33.4984      0.00000
     42      36.3518      0.00000
     43      36.5820      0.00000
     44      36.6854      0.00000
     45      36.9402      0.00000
     46      38.2340      0.00000
     47      38.9539      0.00000
     48      39.5634      0.00000
     49      39.5638      0.00000
     50      39.9360      0.00000
     51      40.7312      0.00000
     52      41.3906      0.00000
     53      41.9896      0.00000
     54      42.0444      0.00000
     55      42.5136      0.00000
     56      42.9463      0.00000
     57      44.5595      0.00000
     58      44.8572      0.00000
     59      46.1636      0.00000
     60      46.2149      0.00000
     61      46.4814      0.00000
     62      46.8588      0.00000
     63      47.7158      0.00000
     64      48.1940      0.00000

 k-point    14 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.1105      2.00000
      2       2.3150      2.00000
      3       2.3150      2.00000
      4       4.4923      2.00000
      5       6.5971      1.99972
      6       7.3400      1.62253
      7       8.7355      0.00001
      8       8.7355      0.00001
      9      10.9914      0.00000
     10      10.9914      0.00000
     11      11.5325      0.00000
     12      11.5325      0.00000
     13      12.9076      0.00000
     14      14.4995      0.00000
     15      15.4476      0.00000
     16      16.0384      0.00000
     17      17.3635      0.00000
     18      17.3635      0.00000
     19      20.2075      0.00000
     20      20.2075      0.00000
     21      20.3151      0.00000
     22      21.9970      0.00000
     23      22.6105      0.00000
     24      23.1732      0.00000
     25      23.2316      0.00000
     26      23.5191      0.00000
     27      25.0660      0.00000
     28      26.8076      0.00000
     29      26.8076      0.00000
     30      27.6301      0.00000
     31      28.0313      0.00000
     32      29.9105      0.00000
     33      30.1196      0.00000
     34      30.1196      0.00000
     35      30.2017      0.00000
     36      30.2810      0.00000
     37      32.3823      0.00000
     38      32.3823      0.00000
     39      33.1191      0.00000
     40      33.8493      0.00000
     41      33.8493      0.00000
     42      33.8820      0.00000
     43      36.6104      0.00000
     44      37.3692      0.00000
     45      37.7144      0.00000
     46      37.7144      0.00000
     47      38.9607      0.00000
     48      38.9607      0.00000
     49      39.5960      0.00000
     50      40.3372      0.00000
     51      40.3372      0.00000
     52      40.6763      0.00000
     53      41.3742      0.00000
     54      43.1293      0.00000
     55      43.1293      0.00000
     56      44.2171      0.00000
     57      44.2171      0.00000
     58      44.4112      0.00000
     59      44.6840      0.00000
     60      45.4531      0.00000
     61      46.2618      0.00000
     62      46.2618      0.00000
     63      46.5444      0.00000
     64      47.9862      0.00000

 k-point    15 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -1.1140      2.00000
      2       0.3678      2.00000
      3       3.2817      2.00000
      4       4.7140      2.00000
      5       5.4546      2.00000
      6       6.8669      1.99591
      7       8.2678      0.00080
      8       9.6618      0.00000
      9       9.6748      0.00000
     10      11.0711      0.00000
     11      11.9907      0.00000
     12      12.3742      0.00000
     13      13.3283      0.00000
     14      13.7217      0.00000
     15      14.7178      0.00000
     16      18.2552      0.00000
     17      18.6504      0.00000
     18      19.0128      0.00000
     19      19.5184      0.00000
     20      20.9318      0.00000
     21      21.0036      0.00000
     22      22.0966      0.00000
     23      22.7758      0.00000
     24      23.7092      0.00000
     25      23.7777      0.00000
     26      24.7746      0.00000
     27      25.0812      0.00000
     28      25.1913      0.00000
     29      26.5270      0.00000
     30      27.2787      0.00000
     31      27.3705      0.00000
     32      28.1267      0.00000
     33      28.7528      0.00000
     34      29.5709      0.00000
     35      30.2131      0.00000
     36      30.2180      0.00000
     37      30.7789      0.00000
     38      31.0769      0.00000
     39      32.1817      0.00000
     40      32.7187      0.00000
     41      32.7287      0.00000
     42      34.4157      0.00000
     43      35.9292      0.00000
     44      36.3427      0.00000
     45      36.7502      0.00000
     46      38.3514      0.00000
     47      39.0696      0.00000
     48      39.1741      0.00000
     49      39.5498      0.00000
     50      40.5968      0.00000
     51      40.6848      0.00000
     52      41.3222      0.00000
     53      41.8188      0.00000
     54      41.9541      0.00000
     55      43.0054      0.00000
     56      44.2431      0.00000
     57      44.4410      0.00000
     58      44.7293      0.00000
     59      44.9646      0.00000
     60      46.6172      0.00000
     61      46.6237      0.00000
     62      47.2591      0.00000
     63      47.8488      0.00000
     64      48.4397      0.00000

 k-point    16 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.6639      2.00000
      2       0.8135      2.00000
      3       3.3225      2.00000
      4       3.7166      2.00000
      5       4.7711      2.00000
      6       5.1609      2.00000
      7       7.6076      0.45675
      8       9.0165      0.00000
      9      11.1704      0.00000
     10      12.2987      0.00000
     11      12.6173      0.00000
     12      13.7375      0.00000
     13      14.8179      0.00000
     14      15.1000      0.00000
     15      16.1203      0.00000
     16      16.7638      0.00000
     17      17.9636      0.00000
     18      18.9375      0.00000
     19      19.0676      0.00000
     20      19.3722      0.00000
     21      22.0527      0.00000
     22      22.9058      0.00000
     23      23.0460      0.00000
     24      23.0593      0.00000
     25      23.4497      0.00000
     26      23.7863      0.00000
     27      24.7729      0.00000
     28      25.6240      0.00000
     29      26.2757      0.00000
     30      26.6835      0.00000
     31      26.8330      0.00000
     32      27.5887      0.00000
     33      27.8299      0.00000
     34      28.0674      0.00000
     35      29.1688      0.00000
     36      29.5236      0.00000
     37      30.1260      0.00000
     38      30.2445      0.00000
     39      30.7507      0.00000
     40      31.9978      0.00000
     41      34.1278      0.00000
     42      37.3630      0.00000
     43      37.4359      0.00000
     44      37.5352      0.00000
     45      38.1287      0.00000
     46      38.4734      0.00000
     47      38.6524      0.00000
     48      39.0072      0.00000
     49      40.1426      0.00000
     50      40.9583      0.00000
     51      41.3492      0.00000
     52      41.9144      0.00000
     53      42.2417      0.00000
     54      42.5218      0.00000
     55      43.8191      0.00000
     56      43.9203      0.00000
     57      44.1529      0.00000
     58      44.4214      0.00000
     59      45.3367      0.00000
     60      45.4274      0.00000
     61      46.4726      0.00000
     62      47.0704      0.00000
     63      48.3091      0.00000
     64      48.4156      0.00000

 k-point    17 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1      -0.1241      2.00000
      2       1.3480      2.00000
      3       1.3480      2.00000
      4       2.8055      2.00000
      5       6.3964      1.99996
      6       7.8100      0.07528
      7       7.8100      0.07528
      8       9.2101      0.00000
      9       9.2168      0.00000
     10      10.5989      0.00000
     11      10.5989      0.00000
     12      11.9701      0.00000
     13      15.5793      0.00000
     14      15.5793      0.00000
     15      16.2329      0.00000
     16      17.9660      0.00000
     17      18.8125      0.00000
     18      20.5944      0.00000
     19      21.1428      0.00000
     20      21.1428      0.00000
     21      21.8003      0.00000
     22      21.8003      0.00000
     23      22.1706      0.00000
     24      24.2044      0.00000
     25      24.2044      0.00000
     26      24.3030      0.00000
     27      24.5647      0.00000
     28      24.7554      0.00000
     29      26.7048      0.00000
     30      27.0115      0.00000
     31      27.0627      0.00000
     32      27.2911      0.00000
     33      27.2911      0.00000
     34      28.8300      0.00000
     35      29.3674      0.00000
     36      29.3674      0.00000
     37      29.3827      0.00000
     38      30.5502      0.00000
     39      30.6191      0.00000
     40      30.6191      0.00000
     41      33.1670      0.00000
     42      34.4032      0.00000
     43      34.4032      0.00000
     44      34.5011      0.00000
     45      37.7212      0.00000
     46      38.1069      0.00000
     47      38.1069      0.00000
     48      39.1869      0.00000
     49      40.6569      0.00000
     50      41.6421      0.00000
     51      42.1982      0.00000
     52      42.1982      0.00000
     53      43.2975      0.00000
     54      44.0921      0.00000
     55      44.0921      0.00000
     56      44.4329      0.00000
     57      44.4329      0.00000
     58      44.4866      0.00000
     59      45.2423      0.00000
     60      47.1545      0.00000
     61      47.3674      0.00000
     62      47.9313      0.00000
     63      47.9313      0.00000
     64      48.4144      0.00000

 k-point    18 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.3231      2.00000
      2       1.7909      2.00000
      3       1.7909      2.00000
      4       3.2429      2.00000
      5       4.2921      2.00000
      6       5.7231      2.00000
      7       5.7231      2.00000
      8       7.1458      1.93545
      9      12.0910      0.00000
     10      13.4248      0.00000
     11      13.4248      0.00000
     12      14.7432      0.00000
     13      15.9675      0.00000
     14      15.9675      0.00000
     15      16.6266      0.00000
     16      18.3009      0.00000
     17      19.1888      0.00000
     18      19.8353      0.00000
     19      19.8353      0.00000
     20      20.2254      0.00000
     21      20.4690      0.00000
     22      21.3531      0.00000
     23      21.3531      0.00000
     24      22.7936      0.00000
     25      22.8338      0.00000
     26      24.6468      0.00000
     27      24.8900      0.00000
     28      24.8900      0.00000
     29      25.1939      0.00000
     30      26.3108      0.00000
     31      26.3108      0.00000
     32      26.8712      0.00000
     33      27.2233      0.00000
     34      27.3057      0.00000
     35      27.3057      0.00000
     36      29.5451      0.00000
     37      29.7073      0.00000
     38      29.8857      0.00000
     39      31.5443      0.00000
     40      31.5443      0.00000
     41      35.6915      0.00000
     42      35.7948      0.00000
     43      36.6200      0.00000
     44      36.6200      0.00000
     45      39.4114      0.00000
     46      39.4317      0.00000
     47      39.4317      0.00000
     48      39.6629      0.00000
     49      40.1161      0.00000
     50      40.1161      0.00000
     51      40.8372      0.00000
     52      41.6177      0.00000
     53      41.8657      0.00000
     54      42.6273      0.00000
     55      42.6273      0.00000
     56      43.1088      0.00000
     57      43.7847      0.00000
     58      46.5208      0.00000
     59      46.5208      0.00000
     60      47.4954      0.00000
     61      47.6983      0.00000
     62      47.7876      0.00000
     63      47.7876      0.00000
     64      47.7951      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.460  14.419  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 14.419  24.576  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   1.986  -0.000   0.000   5.729  -0.000   0.000
 -0.000  -0.000  -0.000   1.986   0.000  -0.000   5.729   0.000
 -0.000   0.000   0.000   0.000   1.986   0.000   0.000   5.729
 -0.000  -0.000   5.729  -0.000   0.000  16.440  -0.000   0.000
 -0.000  -0.000  -0.000   5.729   0.000  -0.000  16.440   0.000
  0.000  -0.000   0.000   0.000   5.729   0.000   0.000  16.440
 total augmentation occupancy for first ion, spin component:           1
  3.156  -0.738  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.738   0.243   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   1.053   0.000   0.000  -0.065   0.000  -0.000
  0.000   0.000   0.000   1.053   0.000  -0.000  -0.065  -0.000
 -0.000   0.000  -0.000   0.000   1.004  -0.000  -0.000  -0.063
  0.000   0.000  -0.065   0.000   0.000   0.004   0.000   0.000
 -0.000   0.000  -0.000  -0.065   0.000   0.000   0.004   0.000
 -0.000   0.000   0.000   0.000  -0.063   0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0119: real time    0.0158
    FORLOC:  cpu time    0.0016: real time    0.0017
    FORNL :  cpu time    0.0063: real time    0.0064
    STRESS:  cpu time    0.0829: real time    0.0843
    FORCOR:  cpu time    0.0454: real time    0.0577
    FORHAR:  cpu time    0.0128: real time    0.0160
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.77637    -0.77637    -0.77637
  Ewald     -97.11621   -96.15002   -96.15002    -0.00000    -0.00000     0.00000
  Hartree     0.19654     0.10395     0.10395    -0.00000    -0.00000    -0.00000
  E(xc)     -33.68944   -33.79734   -33.79734     0.00000     0.00000    -0.00000
  Local       1.51348     0.02551     0.02551     0.00000    -0.00000    -0.00000
  n-local    74.06992    74.18980    76.47825     0.11874     0.52243     0.68363
  augment    -4.20389    -4.27264    -4.27264     0.00000     0.00000     0.00000
  Kinetic    58.10012    58.45008    58.37573     1.81855    -3.81365    -6.11768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.90585    -1.11998    -1.11998     0.00000     0.00000    -0.00000
  in kB     -44.11276   -25.92313   -25.92313     0.00000     0.00000    -0.00000
  external pressure =      -31.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       69.22
      direct lattice vectors                 reciprocal lattice vectors
     4.241676453  0.000000000  0.000000000     0.235755841  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.241676453  4.039691860  4.039691860     0.235755841  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.129E-14 -.918E-16 -.706E-15   -.910E-15 0.876E-15 -.121E-15   0.934E-26 0.562E-26 0.178E-25   -.688E-15 -.628E-16 0.623E-16
   -.233E-14 -.474E-14 -.403E-14   -.905E-15 -.115E-14 0.553E-15   -.564E-25 0.165E-25 -.208E-25   -.643E-15 0.616E-16 -.646E-16
   -.503E-14 -.148E-14 -.422E-13   0.919E-15 0.115E-14 0.830E-16   0.221E-25 0.110E-25 -.430E-26   0.673E-15 -.528E-16 -.660E-16
   -.435E-14 -.216E-14 0.277E-14   0.924E-15 -.870E-15 -.395E-15   -.591E-25 -.628E-26 0.309E-25   0.633E-15 0.515E-16 0.634E-16
 -----------------------------------------------------------------------------------------------
   -.130E-13 -.846E-14 -.441E-13   0.279E-16 0.124E-16 0.121E-15   -.841E-25 0.269E-25 0.237E-25   -.255E-16 -.250E-17 -.481E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
      0.00000      2.01985      2.01985         0.000000     -0.000000     -0.000000
      2.12084      0.00000      2.01985         0.000000      0.000000     -0.000000
      2.12084      2.01985      0.00000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94422364 eV

  energy  without entropy=      -14.89055292  energy(sigma->0) =      -14.91738828
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.3906109E-01 0.391E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.4759536E+01 0.476E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0647


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/  7
  Displacement:        1/  2
  Total:               1/ 14
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     0.9500000000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (  -3.8377072674,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   1.9188536337,   0.0000000000,  -2.0198459302)
 A2 = (   1.9188536337,   0.0000000000,   2.0198459302)
 A3 = (  -1.9188536337,  -2.0198459302,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   1.9188536337,   0.0000000000,  -2.0198459302)
 A2 = (   1.9188536337,   0.0000000000,   2.0198459302)
 A3 = (  -1.9188536337,  -2.0198459302,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333      8.000000
  0.416667  0.083333  0.083333      8.000000
  0.083333  0.250000  0.083333     16.000000
  0.250000  0.250000  0.083333     16.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.083333     16.000000
  0.250000  0.416667  0.083333     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.083333  0.250000  0.250000      8.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000      8.000000
  0.083333  0.416667  0.250000     16.000000
  0.250000  0.416667  0.250000     16.000000
  0.416667  0.416667  0.250000     16.000000
  0.083333  0.416667  0.416667      8.000000
  0.250000  0.416667  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021714  0.020629  0.020629      8.000000
  0.065143  0.020629  0.020629      8.000000
  0.108572  0.020629  0.020629      8.000000
  0.021714  0.061886  0.020629     16.000000
  0.065143  0.061886  0.020629     16.000000
  0.108572  0.061886  0.020629     16.000000
  0.021714  0.103143  0.020629     16.000000
  0.065143  0.103143  0.020629     16.000000
  0.108572  0.103143  0.020629     16.000000
  0.021714  0.061886  0.061886      8.000000
  0.065143  0.061886  0.061886      8.000000
  0.108572  0.061886  0.061886      8.000000
  0.021714  0.103143  0.061886     16.000000
  0.065143  0.103143  0.061886     16.000000
  0.108572  0.103143  0.061886     16.000000
  0.021714  0.103143  0.103143      8.000000
  0.065143  0.103143  0.103143      8.000000
  0.108572  0.103143  0.103143      8.000000
 
    WAVPRE:  cpu time    0.0576: real time    0.0698
    FEWALD:  cpu time    0.0004: real time    0.0005
    GENKIN:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.2718: real time    0.3342
     LOOP+:  cpu time   26.4003: real time   29.2293


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0622
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    7.3004: real time    7.9320
       DOS:  cpu time    0.0038: real time    0.0040
    CHARGE:  cpu time    0.0116: real time    0.0136
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.3665: real time    8.0158

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.1299821E-01  (-0.3013570E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1479211 magnetization 

 Broyden mixing:
  rms(total) = 0.10589E+00    rms(broyden)= 0.10589E+00
  rms(prec ) = 0.21459E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.42510241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.26366830
  PAW double counting   =       519.61195518     -391.81668648
  entropy T*S    EENTRO =        -0.03874410
  eigenvalues    EBANDS =        47.91925612
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95722276 eV

  energy without entropy =      -14.91847866  energy(sigma->0) =      -14.93785071


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0951
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    2.8519: real time    3.2270
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0109: real time    0.0132
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.9518: real time    3.3441

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.8139324E-02  (-0.5102696E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1490412 magnetization 

 Broyden mixing:
  rms(total) = 0.60844E-01    rms(broyden)= 0.60844E-01
  rms(prec ) = 0.13165E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2050
  2.2050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.41802831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.20635031
  PAW double counting   =       570.94720595     -443.17544795
  entropy T*S    EENTRO =        -0.03879877
  eigenvalues    EBANDS =        47.88656872
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94908343 eV

  energy without entropy =      -14.91028467  energy(sigma->0) =      -14.92968405


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0948
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    5.9259: real time    6.4953
       DOS:  cpu time    0.0037: real time    0.0039
    CHARGE:  cpu time    0.0114: real time    0.0136
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.0232: real time    6.6121

 eigenvalue-minimisations  :  3968
 total energy-change (2. order) : 0.5964234E-02  (-0.3141397E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1506974 magnetization 

 Broyden mixing:
  rms(total) = 0.13576E-01    rms(broyden)= 0.13576E-01
  rms(prec ) = 0.14872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3299
  2.1398  2.5199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.44515325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.10407763
  PAW double counting   =       640.78763888     -513.05432340
  entropy T*S    EENTRO =        -0.03889320
  eigenvalues    EBANDS =        47.85592217
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94311920 eV

  energy without entropy =      -14.90422600  energy(sigma->0) =      -14.92367260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.0971
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.7743: real time    4.2191
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0113: real time    0.0134
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    4.3384

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.2067659E-04  (-0.1679336E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508208 magnetization 

 Broyden mixing:
  rms(total) = 0.30064E-02    rms(broyden)= 0.30064E-02
  rms(prec ) = 0.30925E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0753
  0.9938  2.6161  2.6161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45023632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09565909
  PAW double counting   =       622.34399779     -494.61299658
  entropy T*S    EENTRO =        -0.03889891
  eigenvalues    EBANDS =        47.85492735
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309852 eV

  energy without entropy =      -14.90419961  energy(sigma->0) =      -14.92364907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0939
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    6.2093: real time    6.8005
       DOS:  cpu time    0.0037: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    6.2942: real time    6.9003

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.3800966E-06  (-0.3666741E-07)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508208 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45123349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09422051
  PAW double counting   =       617.09063140     -489.35998175
  entropy T*S    EENTRO =        -0.03889966
  eigenvalues    EBANDS =        47.85483788
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309890 eV

  energy without entropy =      -14.90419924  energy(sigma->0) =      -14.92364907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.9921       2 -71.9921       3 -71.9921       4 -71.9921
 
 
 
 E-fermi :   8.5126     XC(G=0): -10.3878     alpha+bet :-15.6773


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.7478      2.00000
      2       4.5167      2.00000
      3       4.5167      2.00000
      4       5.2589      2.00000
      5       7.6835      1.99950
      6       7.6835      1.99950
      7       8.8020      0.10487
      8      11.4856      0.00000
      9      12.1825      0.00000
     10      12.1825      0.00000
     11      13.9277      0.00000
     12      14.8805      0.00000
     13      14.8805      0.00000
     14      15.1020      0.00000
     15      15.9829      0.00000
     16      15.9829      0.00000
     17      18.6286      0.00000
     18      18.8739      0.00000
     19      19.6674      0.00000
     20      19.6674      0.00000
     21      20.7860      0.00000
     22      21.2181      0.00000
     23      23.9103      0.00000
     24      24.1506      0.00000
     25      24.2640      0.00000
     26      26.5683      0.00000
     27      27.3933      0.00000
     28      28.0173      0.00000
     29      31.4200      0.00000
     30      33.3135      0.00000
     31      33.5011      0.00000
     32      33.5011      0.00000
     33      34.1445      0.00000
     34      34.2065      0.00000
     35      34.7960      0.00000
     36      34.7960      0.00000
     37      35.1585      0.00000
     38      35.3995      0.00000
     39      36.6346      0.00000
     40      36.6346      0.00000
     41      37.5520      0.00000
     42      41.1741      0.00000
     43      41.1741      0.00000
     44      41.4938      0.00000
     45      41.7857      0.00000
     46      41.7857      0.00000
     47      42.2994      0.00000
     48      43.0719      0.00000
     49      43.6645      0.00000
     50      43.6645      0.00000
     51      44.0211      0.00000
     52      44.1725      0.00000
     53      45.1801      0.00000
     54      45.1801      0.00000
     55      46.1411      0.00000
     56      46.4934      0.00000
     57      46.4934      0.00000
     58      46.6084      0.00000
     59      46.6084      0.00000
     60      48.4127      0.00000
     61      48.6182      0.00000
     62      48.6182      0.00000
     63      49.5699      0.00000
     64      49.5699      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.1915      2.00000
      2       2.7041      2.00000
      3       5.0375      2.00000
      4       5.0375      2.00000
      5       8.1737      1.93473
      6       8.1737      1.93473
      7       9.7661      0.00001
      8       9.7661      0.00001
      9      11.8834      0.00000
     10      12.4070      0.00000
     11      12.9580      0.00000
     12      12.9580      0.00000
     13      14.3985      0.00000
     14      15.6390      0.00000
     15      16.5168      0.00000
     16      18.6189      0.00000
     17      19.1231      0.00000
     18      19.2203      0.00000
     19      19.2203      0.00000
     20      20.0877      0.00000
     21      22.6316      0.00000
     22      22.6316      0.00000
     23      22.8791      0.00000
     24      25.2694      0.00000
     25      26.0817      0.00000
     26      26.5898      0.00000
     27      27.7306      0.00000
     28      30.4495      0.00000
     29      30.8839      0.00000
     30      31.2400      0.00000
     31      31.6784      0.00000
     32      31.6784      0.00000
     33      33.6498      0.00000
     34      33.6498      0.00000
     35      33.7554      0.00000
     36      34.6060      0.00000
     37      34.6060      0.00000
     38      34.7924      0.00000
     39      35.2555      0.00000
     40      35.4659      0.00000
     41      38.7705      0.00000
     42      39.1283      0.00000
     43      39.1283      0.00000
     44      40.3248      0.00000
     45      42.0484      0.00000
     46      42.0484      0.00000
     47      42.5640      0.00000
     48      42.6447      0.00000
     49      43.0647      0.00000
     50      43.0647      0.00000
     51      43.8131      0.00000
     52      43.8131      0.00000
     53      43.8665      0.00000
     54      44.6316      0.00000
     55      45.4780      0.00000
     56      45.4780      0.00000
     57      46.4512      0.00000
     58      47.1765      0.00000
     59      47.4240      0.00000
     60      47.6356      0.00000
     61      47.6356      0.00000
     62      48.4074      0.00000
     63      49.5698      0.00000
     64      49.5698      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.0859      2.00000
      2       0.5548      2.00000
      3       6.0665      2.00000
      4       6.0665      2.00000
      5       7.6269      1.99972
      6       7.6269      1.99972
      7       9.2391      0.00140
      8       9.2391      0.00140
      9      11.0667      0.00000
     10      11.0667      0.00000
     11      12.9904      0.00000
     12      14.5182      0.00000
     13      15.3411      0.00000
     14      16.2018      0.00000
     15      16.7538      0.00000
     16      16.8281      0.00000
     17      18.1660      0.00000
     18      20.0769      0.00000
     19      20.7585      0.00000
     20      21.4262      0.00000
     21      23.1998      0.00000
     22      23.1998      0.00000
     23      26.1804      0.00000
     24      26.1804      0.00000
     25      27.5929      0.00000
     26      27.5929      0.00000
     27      27.8339      0.00000
     28      29.3429      0.00000
     29      29.3706      0.00000
     30      30.1608      0.00000
     31      30.1608      0.00000
     32      30.7355      0.00000
     33      31.9014      0.00000
     34      32.0432      0.00000
     35      33.4685      0.00000
     36      34.6678      0.00000
     37      34.7554      0.00000
     38      34.7554      0.00000
     39      35.0168      0.00000
     40      36.2950      0.00000
     41      37.7608      0.00000
     42      38.2902      0.00000
     43      38.2902      0.00000
     44      38.7918      0.00000
     45      39.0893      0.00000
     46      41.1158      0.00000
     47      42.1005      0.00000
     48      42.1005      0.00000
     49      42.4828      0.00000
     50      42.4828      0.00000
     51      42.5095      0.00000
     52      43.6498      0.00000
     53      43.6498      0.00000
     54      44.5675      0.00000
     55      44.6136      0.00000
     56      44.6136      0.00000
     57      46.7276      0.00000
     58      47.4725      0.00000
     59      47.4725      0.00000
     60      48.6198      0.00000
     61      48.6198      0.00000
     62      48.8438      0.00000
     63      50.8178      0.00000
     64      51.6450      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.6913      2.00000
      2       2.7208      2.00000
      3       3.1853      2.00000
      4       5.5007      2.00000
      5       7.4155      1.99997
      6       8.8026      0.10430
      7       9.7191      0.00001
      8      10.1352      0.00000
      9      11.4182      0.00000
     10      12.4893      0.00000
     11      13.2603      0.00000
     12      13.4440      0.00000
     13      14.3190      0.00000
     14      15.6899      0.00000
     15      17.2430      0.00000
     16      17.5503      0.00000
     17      18.3383      0.00000
     18      19.6651      0.00000
     19      21.7463      0.00000
     20      22.0082      0.00000
     21      23.0302      0.00000
     22      23.1840      0.00000
     23      24.7871      0.00000
     24      25.0634      0.00000
     25      25.3340      0.00000
     26      25.9301      0.00000
     27      27.3232      0.00000
     28      27.9960      0.00000
     29      29.6900      0.00000
     30      29.8717      0.00000
     31      30.4072      0.00000
     32      31.9081      0.00000
     33      32.8025      0.00000
     34      32.8730      0.00000
     35      33.2405      0.00000
     36      33.3296      0.00000
     37      34.9015      0.00000
     38      35.0165      0.00000
     39      35.7465      0.00000
     40      36.1630      0.00000
     41      36.9935      0.00000
     42      37.1742      0.00000
     43      39.3996      0.00000
     44      40.1224      0.00000
     45      40.6774      0.00000
     46      41.6313      0.00000
     47      42.0920      0.00000
     48      42.1390      0.00000
     49      42.1950      0.00000
     50      43.4397      0.00000
     51      44.3520      0.00000
     52      44.4582      0.00000
     53      44.8458      0.00000
     54      46.5495      0.00000
     55      46.6135      0.00000
     56      47.1946      0.00000
     57      47.5775      0.00000
     58      47.8914      0.00000
     59      48.0802      0.00000
     60      49.3105      0.00000
     61      49.5108      0.00000
     62      49.6349      0.00000
     63      49.8599      0.00000
     64      50.8336      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.5898      2.00000
      2       1.0447      2.00000
      3       3.7838      2.00000
      4       5.3442      2.00000
      5       6.5865      2.00000
      6       8.1180      1.96207
      7       9.7883      0.00001
      8      10.7578      0.00000
      9      11.2300      0.00000
     10      12.2959      0.00000
     11      12.6588      0.00000
     12      13.8497      0.00000
     13      14.0547      0.00000
     14      15.3445      0.00000
     15      16.8891      0.00000
     16      19.3393      0.00000
     17      20.7175      0.00000
     18      21.1746      0.00000
     19      21.1967      0.00000
     20      22.6179      0.00000
     21      23.6033      0.00000
     22      23.7661      0.00000
     23      24.8472      0.00000
     24      25.4525      0.00000
     25      26.1206      0.00000
     26      26.6195      0.00000
     27      27.7113      0.00000
     28      27.9135      0.00000
     29      28.7634      0.00000
     30      30.0922      0.00000
     31      30.1755      0.00000
     32      31.2606      0.00000
     33      31.5009      0.00000
     34      31.7916      0.00000
     35      31.8199      0.00000
     36      32.9240      0.00000
     37      33.1883      0.00000
     38      33.9227      0.00000
     39      34.8427      0.00000
     40      35.1507      0.00000
     41      35.4473      0.00000
     42      37.9863      0.00000
     43      38.7691      0.00000
     44      39.1208      0.00000
     45      39.1359      0.00000
     46      41.7332      0.00000
     47      41.8803      0.00000
     48      42.6568      0.00000
     49      42.7084      0.00000
     50      43.7050      0.00000
     51      43.8749      0.00000
     52      44.1437      0.00000
     53      44.6737      0.00000
     54      44.7999      0.00000
     55      45.8096      0.00000
     56      47.2523      0.00000
     57      47.5201      0.00000
     58      47.9109      0.00000
     59      48.7675      0.00000
     60      50.0193      0.00000
     61      50.0847      0.00000
     62      50.8843      0.00000
     63      51.1882      0.00000
     64      51.7102      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.3969      2.00000
      2       1.8625      2.00000
      3       2.0191      2.00000
      4       3.4650      2.00000
      5       7.5083      1.99991
      6       8.9075      0.03784
      7       9.0555      0.00874
      8      10.4523      0.00000
      9      10.7333      0.00000
     10      12.1097      0.00000
     11      12.2545      0.00000
     12      13.6249      0.00000
     13      16.1575      0.00000
     14      17.3529      0.00000
     15      17.7154      0.00000
     16      19.7451      0.00000
     17      19.8898      0.00000
     18      21.9424      0.00000
     19      22.7100      0.00000
     20      22.8965      0.00000
     21      23.7916      0.00000
     22      23.8133      0.00000
     23      24.3014      0.00000
     24      25.8703      0.00000
     25      26.4307      0.00000
     26      26.4945      0.00000
     27      26.8296      0.00000
     28      27.0625      0.00000
     29      28.8514      0.00000
     30      28.8775      0.00000
     31      29.5383      0.00000
     32      29.6556      0.00000
     33      30.3650      0.00000
     34      31.3155      0.00000
     35      31.4535      0.00000
     36      32.2510      0.00000
     37      32.5798      0.00000
     38      33.2392      0.00000
     39      33.3979      0.00000
     40      33.4297      0.00000
     41      36.4926      0.00000
     42      37.4573      0.00000
     43      37.6717      0.00000
     44      37.8098      0.00000
     45      41.1728      0.00000
     46      41.2669      0.00000
     47      41.2831      0.00000
     48      41.9804      0.00000
     49      43.6247      0.00000
     50      45.0874      0.00000
     51      45.1933      0.00000
     52      45.9411      0.00000
     53      46.9221      0.00000
     54      47.5530      0.00000
     55      47.7384      0.00000
     56      47.8034      0.00000
     57      48.0480      0.00000
     58      48.0887      0.00000
     59      48.2621      0.00000
     60      50.4223      0.00000
     61      50.5804      0.00000
     62      50.6760      0.00000
     63      51.7397      0.00000
     64      52.0740      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.1929      2.00000
      2       3.2018      2.00000
      3       3.2018      2.00000
      4       3.6633      2.00000
      5       7.4939      1.99992
      6       7.9364      1.99373
      7       7.9364      1.99373
      8      11.9105      0.00000
      9      11.9105      0.00000
     10      12.1228      0.00000
     11      13.2726      0.00000
     12      15.2591      0.00000
     13      16.1176      0.00000
     14      16.1176      0.00000
     15      17.1169      0.00000
     16      18.0125      0.00000
     17      18.0125      0.00000
     18      19.5073      0.00000
     19      20.1966      0.00000
     20      22.9713      0.00000
     21      23.4628      0.00000
     22      24.3541      0.00000
     23      24.4511      0.00000
     24      25.6682      0.00000
     25      25.6682      0.00000
     26      27.3326      0.00000
     27      27.8215      0.00000
     28      27.8495      0.00000
     29      27.8495      0.00000
     30      28.3683      0.00000
     31      28.3837      0.00000
     32      30.5281      0.00000
     33      31.3057      0.00000
     34      31.3057      0.00000
     35      33.4462      0.00000
     36      33.4462      0.00000
     37      34.0098      0.00000
     38      34.5893      0.00000
     39      34.5893      0.00000
     40      34.8430      0.00000
     41      35.0588      0.00000
     42      40.3740      0.00000
     43      41.0038      0.00000
     44      41.0038      0.00000
     45      41.0531      0.00000
     46      41.7805      0.00000
     47      42.6270      0.00000
     48      42.6270      0.00000
     49      42.9664      0.00000
     50      43.0419      0.00000
     51      44.1601      0.00000
     52      44.1601      0.00000
     53      45.1656      0.00000
     54      46.5692      0.00000
     55      47.3382      0.00000
     56      47.3382      0.00000
     57      48.2441      0.00000
     58      48.4424      0.00000
     59      48.6012      0.00000
     60      48.6012      0.00000
     61      50.1608      0.00000
     62      50.4496      0.00000
     63      50.4496      0.00000
     64      51.1989      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.0955      2.00000
      2       1.5329      2.00000
      3       4.2508      2.00000
      4       4.2508      2.00000
      5       5.8826      2.00000
      6       5.8826      2.00000
      7       8.5357      0.88524
      8      10.0868      0.00000
      9      12.8783      0.00000
     10      12.8783      0.00000
     11      14.5412      0.00000
     12      14.5412      0.00000
     13      16.2060      0.00000
     14      17.1428      0.00000
     15      17.6268      0.00000
     16      18.2456      0.00000
     17      19.4332      0.00000
     18      21.5166      0.00000
     19      21.5969      0.00000
     20      21.5969      0.00000
     21      23.9469      0.00000
     22      25.2318      0.00000
     23      25.4049      0.00000
     24      25.6429      0.00000
     25      25.6429      0.00000
     26      25.8990      0.00000
     27      26.5866      0.00000
     28      28.0188      0.00000
     29      28.6930      0.00000
     30      28.6930      0.00000
     31      28.9486      0.00000
     32      30.3572      0.00000
     33      30.3572      0.00000
     34      30.5452      0.00000
     35      31.4459      0.00000
     36      31.4459      0.00000
     37      31.8685      0.00000
     38      32.9749      0.00000
     39      32.9749      0.00000
     40      34.8676      0.00000
     41      37.1315      0.00000
     42      40.3019      0.00000
     43      40.3019      0.00000
     44      40.9880      0.00000
     45      40.9880      0.00000
     46      41.0053      0.00000
     47      41.3202      0.00000
     48      42.0688      0.00000
     49      44.0010      0.00000
     50      44.2031      0.00000
     51      44.7105      0.00000
     52      45.1122      0.00000
     53      45.2567      0.00000
     54      45.2567      0.00000
     55      46.9235      0.00000
     56      47.5095      0.00000
     57      47.6971      0.00000
     58      47.6971      0.00000
     59      48.3151      0.00000
     60      48.3318      0.00000
     61      49.3551      0.00000
     62      49.3551      0.00000
     63      51.8579      0.00000
     64      51.8579      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.8876      2.00000
      2       2.3473      2.00000
      3       2.5030      2.00000
      4       3.9301      2.00000
      5       5.2623      2.00000
      6       6.6672      2.00000
      7       6.8178      2.00000
      8       8.2291      1.88907
      9      13.8360      0.00000
     10      15.1412      0.00000
     11      15.2768      0.00000
     12      16.6083      0.00000
     13      16.6164      0.00000
     14      17.7799      0.00000
     15      18.1316      0.00000
     16      20.1361      0.00000
     17      20.2880      0.00000
     18      20.8572      0.00000
     19      21.7305      0.00000
     20      22.2558      0.00000
     21      22.2998      0.00000
     22      22.7776      0.00000
     23      23.9418      0.00000
     24      24.3358      0.00000
     25      25.0054      0.00000
     26      26.9683      0.00000
     27      27.2454      0.00000
     28      27.5677      0.00000
     29      27.7428      0.00000
     30      28.3805      0.00000
     31      29.0308      0.00000
     32      29.3867      0.00000
     33      29.5054      0.00000
     34      29.5521      0.00000
     35      30.1613      0.00000
     36      31.4956      0.00000
     37      32.2501      0.00000
     38      32.5634      0.00000
     39      33.5867      0.00000
     40      34.3379      0.00000
     41      38.7327      0.00000
     42      38.8303      0.00000
     43      39.3176      0.00000
     44      39.8765      0.00000
     45      42.1537      0.00000
     46      42.2697      0.00000
     47      42.6320      0.00000
     48      43.0394      0.00000
     49      43.5444      0.00000
     50      43.9201      0.00000
     51      44.2481      0.00000
     52      44.8366      0.00000
     53      45.9296      0.00000
     54      46.5005      0.00000
     55      46.7967      0.00000
     56      47.2324      0.00000
     57      47.4055      0.00000
     58      49.4187      0.00000
     59      49.5743      0.00000
     60      49.7311      0.00000
     61      50.8886      0.00000
     62      51.2767      0.00000
     63      51.3517      0.00000
     64      51.7820      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.8632      2.00000
      2       3.3038      2.00000
      3       3.3038      2.00000
      4       3.4542      2.00000
      5       4.7916      2.00000
      6       4.9403      2.00000
      7       4.9403      2.00000
      8       6.3554      2.00000
      9      17.3510      0.00000
     10      17.3510      0.00000
     11      17.9373      0.00000
     12      18.6238      0.00000
     13      18.6238      0.00000
     14      18.8562      0.00000
     15      19.3660      0.00000
     16      19.9567      0.00000
     17      20.3187      0.00000
     18      20.5443      0.00000
     19      20.7090      0.00000
     20      20.7090      0.00000
     21      21.7091      0.00000
     22      21.9859      0.00000
     23      22.6449      0.00000
     24      22.6449      0.00000
     25      23.8270      0.00000
     26      25.3055      0.00000
     27      25.5431      0.00000
     28      25.5502      0.00000
     29      25.5502      0.00000
     30      26.3437      0.00000
     31      26.3437      0.00000
     32      27.1456      0.00000
     33      31.7704      0.00000
     34      32.3173      0.00000
     35      32.6906      0.00000
     36      32.6906      0.00000
     37      33.2875      0.00000
     38      34.0764      0.00000
     39      34.0764      0.00000
     40      34.6987      0.00000
     41      39.6545      0.00000
     42      39.6545      0.00000
     43      39.6562      0.00000
     44      40.5586      0.00000
     45      41.3309      0.00000
     46      41.3341      0.00000
     47      41.3341      0.00000
     48      41.7610      0.00000
     49      42.2425      0.00000
     50      42.4181      0.00000
     51      42.4181      0.00000
     52      42.6330      0.00000
     53      48.1648      0.00000
     54      48.2258      0.00000
     55      48.3900      0.00000
     56      48.3900      0.00000
     57      49.3110      0.00000
     58      50.3593      0.00000
     59      50.6359      0.00000
     60      51.1660      0.00000
     61      51.1660      0.00000
     62      51.8041      0.00000
     63      51.8904      0.00000
     64      52.0127      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.2455      2.00000
      2       2.1854      2.00000
      3       4.9876      2.00000
      4       5.7244      2.00000
      5       8.1329      1.95612
      6       8.9790      0.01869
      7       9.5311      0.00008
      8       9.9773      0.00000
      9      10.8692      0.00000
     10      12.4571      0.00000
     11      12.6561      0.00000
     12      13.5844      0.00000
     13      15.3043      0.00000
     14      16.4518      0.00000
     15      16.7259      0.00000
     16      17.8313      0.00000
     17      18.4773      0.00000
     18      19.0957      0.00000
     19      20.1007      0.00000
     20      20.3181      0.00000
     21      21.2895      0.00000
     22      22.3288      0.00000
     23      22.8320      0.00000
     24      23.4461      0.00000
     25      25.5850      0.00000
     26      26.7464      0.00000
     27      28.1967      0.00000
     28      29.7708      0.00000
     29      30.1565      0.00000
     30      30.2486      0.00000
     31      31.6941      0.00000
     32      32.0654      0.00000
     33      32.1500      0.00000
     34      32.7413      0.00000
     35      34.0950      0.00000
     36      35.0447      0.00000
     37      35.3206      0.00000
     38      35.5427      0.00000
     39      36.4880      0.00000
     40      37.8393      0.00000
     41      38.3778      0.00000
     42      38.8190      0.00000
     43      40.2039      0.00000
     44      40.3882      0.00000
     45      41.4356      0.00000
     46      42.6369      0.00000
     47      42.8172      0.00000
     48      43.0086      0.00000
     49      43.0231      0.00000
     50      44.0733      0.00000
     51      44.6247      0.00000
     52      44.8531      0.00000
     53      45.1929      0.00000
     54      45.6523      0.00000
     55      45.8801      0.00000
     56      46.0466      0.00000
     57      46.2725      0.00000
     58      46.4693      0.00000
     59      47.1763      0.00000
     60      47.2722      0.00000
     61      47.7633      0.00000
     62      49.1328      0.00000
     63      49.4044      0.00000
     64      51.0144      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.2465      2.00000
      2       0.2374      2.00000
      3       5.9217      2.00000
      4       6.6278      2.00000
      5       7.3639      1.99998
      6       8.0258      1.98475
      7       9.1513      0.00336
      8       9.9651      0.00000
      9      10.9958      0.00000
     10      11.8493      0.00000
     11      13.5254      0.00000
     12      14.5899      0.00000
     13      14.9216      0.00000
     14      16.1526      0.00000
     15      17.3822      0.00000
     16      17.4196      0.00000
     17      18.4704      0.00000
     18      18.8697      0.00000
     19      20.9331      0.00000
     20      21.4370      0.00000
     21      22.0579      0.00000
     22      22.0820      0.00000
     23      24.4388      0.00000
     24      25.0196      0.00000
     25      25.9439      0.00000
     26      26.2084      0.00000
     27      28.5451      0.00000
     28      28.7330      0.00000
     29      28.7892      0.00000
     30      29.5173      0.00000
     31      30.0092      0.00000
     32      30.3518      0.00000
     33      31.9018      0.00000
     34      33.1232      0.00000
     35      33.2221      0.00000
     36      33.9859      0.00000
     37      35.2886      0.00000
     38      35.7321      0.00000
     39      36.2022      0.00000
     40      36.6952      0.00000
     41      37.7649      0.00000
     42      39.2402      0.00000
     43      39.6291      0.00000
     44      39.9608      0.00000
     45      40.0778      0.00000
     46      41.8709      0.00000
     47      41.8902      0.00000
     48      43.1029      0.00000
     49      43.2106      0.00000
     50      43.7985      0.00000
     51      44.1550      0.00000
     52      44.2270      0.00000
     53      44.9856      0.00000
     54      45.5081      0.00000
     55      46.4393      0.00000
     56      46.6482      0.00000
     57      46.9186      0.00000
     58      47.8964      0.00000
     59      48.1548      0.00000
     60      48.9681      0.00000
     61      49.0041      0.00000
     62      49.8707      0.00000
     63      50.4430      0.00000
     64      51.2036      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.6965      2.00000
      2       0.7814      2.00000
      3       4.1408      2.00000
      4       5.5362      2.00000
      5       6.4953      2.00000
      6       7.8727      1.99668
      7       9.6935      0.00001
      8      11.0508      0.00000
      9      11.0974      0.00000
     10      12.4894      0.00000
     11      13.8575      0.00000
     12      14.1354      0.00000
     13      15.1446      0.00000
     14      15.2467      0.00000
     15      15.5512      0.00000
     16      19.1426      0.00000
     17      19.9092      0.00000
     18      20.5328      0.00000
     19      21.7105      0.00000
     20      21.9087      0.00000
     21      23.6928      0.00000
     22      23.7883      0.00000
     23      24.7699      0.00000
     24      25.2192      0.00000
     25      25.8362      0.00000
     26      26.7098      0.00000
     27      26.8745      0.00000
     28      27.9612      0.00000
     29      28.0023      0.00000
     30      29.4381      0.00000
     31      29.4466      0.00000
     32      30.2788      0.00000
     33      31.5072      0.00000
     34      31.8920      0.00000
     35      32.4039      0.00000
     36      33.4008      0.00000
     37      33.6115      0.00000
     38      33.9961      0.00000
     39      35.1288      0.00000
     40      36.2039      0.00000
     41      36.2243      0.00000
     42      37.2657      0.00000
     43      38.5751      0.00000
     44      39.9998      0.00000
     45      40.4812      0.00000
     46      42.0376      0.00000
     47      42.0489      0.00000
     48      42.4495      0.00000
     49      43.0028      0.00000
     50      43.8437      0.00000
     51      45.0109      0.00000
     52      45.1132      0.00000
     53      45.2120      0.00000
     54      45.5040      0.00000
     55      46.8505      0.00000
     56      47.5691      0.00000
     57      48.4397      0.00000
     58      48.4616      0.00000
     59      48.9493      0.00000
     60      50.0085      0.00000
     61      50.0940      0.00000
     62      50.5435      0.00000
     63      50.8833      0.00000
     64      51.6391      0.00000

 k-point    14 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.7451      2.00000
      2       2.6691      2.00000
      3       2.6691      2.00000
      4       6.1618      2.00000
      5       6.9797      2.00000
      6       9.8384      0.00000
      7      10.3433      0.00000
      8      10.3433      0.00000
      9      11.3939      0.00000
     10      11.3939      0.00000
     11      14.0555      0.00000
     12      14.0555      0.00000
     13      14.5215      0.00000
     14      14.7863      0.00000
     15      16.5745      0.00000
     16      17.8924      0.00000
     17      18.9241      0.00000
     18      18.9241      0.00000
     19      21.7088      0.00000
     20      22.4829      0.00000
     21      22.7221      0.00000
     22      22.7221      0.00000
     23      24.0293      0.00000
     24      24.4281      0.00000
     25      24.7697      0.00000
     26      25.2756      0.00000
     27      27.3197      0.00000
     28      27.7771      0.00000
     29      27.7771      0.00000
     30      29.6938      0.00000
     31      31.9919      0.00000
     32      32.3593      0.00000
     33      32.3713      0.00000
     34      32.7003      0.00000
     35      33.3659      0.00000
     36      33.3659      0.00000
     37      34.7887      0.00000
     38      34.7887      0.00000
     39      37.1544      0.00000
     40      37.1544      0.00000
     41      37.7018      0.00000
     42      38.9724      0.00000
     43      39.1893      0.00000
     44      39.8758      0.00000
     45      41.0847      0.00000
     46      41.0847      0.00000
     47      41.9510      0.00000
     48      42.5062      0.00000
     49      42.5062      0.00000
     50      45.6312      0.00000
     51      45.6312      0.00000
     52      45.6666      0.00000
     53      46.1512      0.00000
     54      46.1512      0.00000
     55      46.2059      0.00000
     56      46.7229      0.00000
     57      47.4068      0.00000
     58      47.4068      0.00000
     59      48.3399      0.00000
     60      48.6027      0.00000
     61      48.6027      0.00000
     62      49.6521      0.00000
     63      49.6820      0.00000
     64      50.8606      0.00000

 k-point    15 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.7498      2.00000
      2       0.7287      2.00000
      3       3.6306      2.00000
      4       5.0528      2.00000
      5       7.1544      2.00000
      6       8.5377      0.87543
      7      10.7515      0.00000
      8      11.3108      0.00000
      9      11.8387      0.00000
     10      12.6975      0.00000
     11      12.7241      0.00000
     12      13.7367      0.00000
     13      14.6303      0.00000
     14      15.3255      0.00000
     15      16.1870      0.00000
     16      19.0470      0.00000
     17      19.4767      0.00000
     18      19.7978      0.00000
     19      21.0050      0.00000
     20      22.4447      0.00000
     21      23.4010      0.00000
     22      23.4543      0.00000
     23      24.2355      0.00000
     24      25.1187      0.00000
     25      26.0833      0.00000
     26      26.1212      0.00000
     27      26.2551      0.00000
     28      27.0309      0.00000
     29      27.2949      0.00000
     30      29.5705      0.00000
     31      29.8919      0.00000
     32      30.6187      0.00000
     33      30.7941      0.00000
     34      32.3304      0.00000
     35      33.0119      0.00000
     36      33.3767      0.00000
     37      33.4411      0.00000
     38      34.7980      0.00000
     39      35.9488      0.00000
     40      36.7535      0.00000
     41      36.8163      0.00000
     42      39.2217      0.00000
     43      40.2338      0.00000
     44      40.2871      0.00000
     45      40.6846      0.00000
     46      41.4980      0.00000
     47      41.5584      0.00000
     48      43.1498      0.00000
     49      43.1855      0.00000
     50      43.3966      0.00000
     51      44.4564      0.00000
     52      44.7532      0.00000
     53      45.7598      0.00000
     54      45.8364      0.00000
     55      46.7415      0.00000
     56      46.8817      0.00000
     57      48.6093      0.00000
     58      49.2342      0.00000
     59      49.5268      0.00000
     60      49.8097      0.00000
     61      49.9111      0.00000
     62      50.4188      0.00000
     63      50.8927      0.00000
     64      51.5004      0.00000

 k-point    16 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.2017      2.00000
      2       1.2707      2.00000
      3       4.1520      2.00000
      4       4.5932      2.00000
      5       5.6443      2.00000
      6       6.0798      2.00000
      7       8.8809      0.04905
      8      10.2817      0.00000
      9      12.8078      0.00000
     10      13.8679      0.00000
     11      14.5442      0.00000
     12      15.5291      0.00000
     13      15.5990      0.00000
     14      16.9740      0.00000
     15      18.2303      0.00000
     16      18.8969      0.00000
     17      19.4277      0.00000
     18      19.9597      0.00000
     19      20.0367      0.00000
     20      20.3219      0.00000
     21      23.8331      0.00000
     22      24.0942      0.00000
     23      24.7424      0.00000
     24      25.0642      0.00000
     25      25.8246      0.00000
     26      26.6405      0.00000
     27      27.4806      0.00000
     28      27.5882      0.00000
     29      28.7508      0.00000
     30      28.8192      0.00000
     31      29.1034      0.00000
     32      30.2011      0.00000
     33      30.2236      0.00000
     34      30.4351      0.00000
     35      31.1581      0.00000
     36      32.5154      0.00000
     37      32.7849      0.00000
     38      32.9681      0.00000
     39      33.7408      0.00000
     40      34.0818      0.00000
     41      36.6260      0.00000
     42      39.8332      0.00000
     43      40.7398      0.00000
     44      40.8230      0.00000
     45      41.7754      0.00000
     46      42.1019      0.00000
     47      42.4356      0.00000
     48      42.7595      0.00000
     49      43.6985      0.00000
     50      44.2365      0.00000
     51      44.4957      0.00000
     52      45.6458      0.00000
     53      45.6819      0.00000
     54      46.4033      0.00000
     55      46.9939      0.00000
     56      47.2704      0.00000
     57      48.3380      0.00000
     58      48.4476      0.00000
     59      48.9128      0.00000
     60      49.2455      0.00000
     61      50.7815      0.00000
     62      51.0074      0.00000
     63      51.1148      0.00000
     64      51.3882      0.00000

 k-point    17 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.2382      2.00000
      2       1.7058      2.00000
      3       1.7058      2.00000
      4       3.1566      2.00000
      5       8.0806      1.97376
      6       9.4718      0.00014
      7       9.4718      0.00014
      8      10.8617      0.00000
      9      11.7118      0.00000
     10      13.0796      0.00000
     11      13.0796      0.00000
     12      14.4623      0.00000
     13      15.9712      0.00000
     14      15.9712      0.00000
     15      16.5089      0.00000
     16      18.5571      0.00000
     17      19.0944      0.00000
     18      21.3046      0.00000
     19      21.7302      0.00000
     20      21.7302      0.00000
     21      23.2822      0.00000
     22      23.2822      0.00000
     23      23.5665      0.00000
     24      26.2433      0.00000
     25      26.2671      0.00000
     26      26.6460      0.00000
     27      26.6460      0.00000
     28      26.8221      0.00000
     29      28.5470      0.00000
     30      29.1578      0.00000
     31      29.1578      0.00000
     32      29.2309      0.00000
     33      29.7779      0.00000
     34      30.0021      0.00000
     35      31.7370      0.00000
     36      31.7370      0.00000
     37      34.2142      0.00000
     38      34.6947      0.00000
     39      34.8059      0.00000
     40      34.8059      0.00000
     41      38.3561      0.00000
     42      38.8811      0.00000
     43      38.8811      0.00000
     44      39.0409      0.00000
     45      41.1481      0.00000
     46      41.6678      0.00000
     47      41.6678      0.00000
     48      43.2100      0.00000
     49      43.2757      0.00000
     50      44.8803      0.00000
     51      45.6755      0.00000
     52      45.6755      0.00000
     53      46.6844      0.00000
     54      47.4875      0.00000
     55      47.4875      0.00000
     56      48.4175      0.00000
     57      48.5101      0.00000
     58      48.5101      0.00000
     59      48.6383      0.00000
     60      50.2487      0.00000
     61      50.8083      0.00000
     62      50.8083      0.00000
     63      51.5933      0.00000
     64      52.2383      0.00000

 k-point    18 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.7823      2.00000
      2       2.2434      2.00000
      3       2.2434      2.00000
      4       3.6813      2.00000
      5       5.6084      2.00000
      6       7.0171      2.00000
      7       7.0171      2.00000
      8       8.4265      1.40563
      9      15.0999      0.00000
     10      16.1697      0.00000
     11      16.1697      0.00000
     12      16.6736      0.00000
     13      16.6736      0.00000
     14      16.9846      0.00000
     15      17.6953      0.00000
     16      19.0496      0.00000
     17      19.5735      0.00000
     18      21.0403      0.00000
     19      21.0403      0.00000
     20      21.2774      0.00000
     21      21.6429      0.00000
     22      22.2078      0.00000
     23      22.2078      0.00000
     24      23.9077      0.00000
     25      24.4200      0.00000
     26      26.8050      0.00000
     27      27.0647      0.00000
     28      27.0647      0.00000
     29      29.2727      0.00000
     30      29.6317      0.00000
     31      29.6317      0.00000
     32      29.9702      0.00000
     33      30.7381      0.00000
     34      30.7381      0.00000
     35      30.8504      0.00000
     36      31.7281      0.00000
     37      31.8317      0.00000
     38      32.2922      0.00000
     39      33.3212      0.00000
     40      33.3212      0.00000
     41      38.7754      0.00000
     42      38.8139      0.00000
     43      39.3379      0.00000
     44      39.3379      0.00000
     45      41.1598      0.00000
     46      41.7421      0.00000
     47      41.7421      0.00000
     48      44.0365      0.00000
     49      44.4664      0.00000
     50      44.8592      0.00000
     51      44.8592      0.00000
     52      45.8337      0.00000
     53      47.0164      0.00000
     54      47.5387      0.00000
     55      49.0683      0.00000
     56      49.0683      0.00000
     57      49.2518      0.00000
     58      49.4986      0.00000
     59      49.4986      0.00000
     60      50.2122      0.00000
     61      50.8956      0.00000
     62      51.0921      0.00000
     63      51.0921      0.00000
     64      51.5048      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.427  14.360  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.360  24.473  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.991  -0.000   0.000   5.734  -0.000   0.000
 -0.000  -0.000  -0.000   1.991   0.000  -0.000   5.734   0.000
 -0.000   0.000   0.000   0.000   1.991   0.000   0.000   5.734
 -0.000  -0.000   5.734  -0.000   0.000  16.435  -0.000   0.000
 -0.000  -0.000  -0.000   5.734   0.000  -0.000  16.435   0.000
 -0.000   0.000   0.000   0.000   5.734   0.000   0.000  16.434
 total augmentation occupancy for first ion, spin component:           1
  3.601  -0.932   0.000   0.000   0.000   0.000   0.000   0.000
 -0.932   0.307   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.168   0.000   0.000  -0.077   0.000   0.000
  0.000   0.000  -0.000   1.168   0.000   0.000  -0.077   0.000
 -0.000  -0.000   0.000  -0.000   1.200   0.000  -0.000  -0.078
  0.000   0.000  -0.077  -0.000  -0.000   0.006   0.000  -0.000
  0.000   0.000  -0.000  -0.077  -0.000  -0.000   0.006  -0.000
 -0.000   0.000   0.000   0.000  -0.078  -0.000   0.000   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0115: real time    0.0151
    FORLOC:  cpu time    0.0014: real time    0.0014
    FORNL :  cpu time    0.0064: real time    0.0065
    STRESS:  cpu time    0.0830: real time    0.0845
    FORCOR:  cpu time    0.0426: real time    0.0546
    FORHAR:  cpu time    0.0126: real time    0.0156
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.85810    -0.85810    -0.85810
  Ewald     -99.47395   -99.88312   -99.88312    -0.00000    -0.00000    -0.00000
  Hartree     0.10580     0.17274     0.17274    -0.00000    -0.00000    -0.00000
  E(xc)     -34.90135   -34.81598   -34.81598     0.00000    -0.00000     0.00000
  Local       1.82671     2.47203     2.47203     0.00000     0.00000    -0.00000
  n-local    77.44438    75.40430    77.35652     0.58380     0.68439     1.22960
  augment    -4.05037    -4.00321    -4.00321     0.00000     0.00000     0.00000
  Kinetic    61.99149    60.01982    64.45154     0.19880    -1.64996    -6.86682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.08461     1.70046     1.70046     0.00000     0.00000     0.00000
  in kB      53.32954    43.50202    43.50202     0.00000     0.00000     0.00000
  external pressure =       46.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       62.63
      direct lattice vectors                 reciprocal lattice vectors
     3.837707267  0.000000000  0.000000000     0.260572245  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     3.837707267  4.039691860  4.039691860     0.260572245  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.157E-14 -.207E-15 -.769E-15   -.350E-15 -.253E-15 -.515E-15   0.625E-25 -.649E-25 0.324E-25   0.690E-15 -.357E-16 0.979E-16
   -.198E-14 -.288E-14 -.441E-14   -.261E-15 -.422E-15 0.343E-15   -.190E-24 0.771E-25 -.438E-25   0.678E-15 0.380E-16 -.984E-16
   -.693E-14 0.515E-15 -.248E-13   0.233E-15 0.463E-15 0.398E-15   -.643E-25 0.224E-25 -.472E-25   -.682E-15 -.371E-16 -.102E-15
   -.670E-14 0.512E-14 0.862E-14   0.322E-15 0.295E-15 -.314E-15   -.101E-24 -.608E-25 -.851E-25   -.661E-15 0.352E-16 0.101E-15
 -----------------------------------------------------------------------------------------------
   -.172E-13 0.255E-14 -.213E-13   -.564E-16 0.836E-16 -.885E-16   -.293E-24 -.262E-25 -.144E-24   0.251E-16 0.410E-18 -.955E-18
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
      0.00000      2.01985      2.01985        -0.000000      0.000000      0.000000
      1.91885      0.00000      2.01985         0.000000      0.000000      0.000000
      1.91885      2.01985      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94309890 eV

  energy  without entropy=      -14.90419924  energy(sigma->0) =      -14.92364907
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1124741E-02 0.112E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.9823919E+01-0.982E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0652


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/  7
  Displacement:        2/  2
  Total:               2/ 14
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     1.0500000000
  
  Lattice vectors:
  
 A1 = (  -4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (   0.0000000000,  -4.2416764535,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.1208382267,   2.0198459302)
 A2 = (   0.0000000000,   2.1208382267,  -2.0198459302)
 A3 = (  -2.0198459302,  -2.1208382267,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.1208382267,   2.0198459302)
 A2 = (   0.0000000000,   2.1208382267,  -2.0198459302)
 A3 = (  -2.0198459302,  -2.1208382267,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     16.000000
  0.416667  0.083333  0.083333     16.000000
  0.083333  0.250000  0.083333      8.000000
  0.250000  0.250000  0.083333     16.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.083333      8.000000
  0.250000  0.416667  0.083333     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.250000  0.083333  0.250000      8.000000
  0.416667  0.083333  0.250000     16.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     16.000000
  0.250000  0.416667  0.250000      8.000000
  0.416667  0.416667  0.250000     16.000000
  0.416667  0.083333  0.416667      8.000000
  0.416667  0.250000  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.019646  0.020629      8.000000
  0.061886  0.019646  0.020629     16.000000
  0.103143  0.019646  0.020629     16.000000
  0.020629  0.058939  0.020629      8.000000
  0.061886  0.058939  0.020629     16.000000
  0.103143  0.058939  0.020629     16.000000
  0.020629  0.098232  0.020629      8.000000
  0.061886  0.098232  0.020629     16.000000
  0.103143  0.098232  0.020629     16.000000
  0.061886  0.019646  0.061886      8.000000
  0.103143  0.019646  0.061886     16.000000
  0.061886  0.058939  0.061886      8.000000
  0.103143  0.058939  0.061886     16.000000
  0.061886  0.098232  0.061886      8.000000
  0.103143  0.098232  0.061886     16.000000
  0.103143  0.019646  0.103143      8.000000
  0.103143  0.058939  0.103143      8.000000
  0.103143  0.098232  0.103143      8.000000
 
    WAVPRE:  cpu time    0.0581: real time    0.0839
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.2669: real time    0.3269
     LOOP+:  cpu time   27.0863: real time   29.9156


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0624
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    6.4408: real time    7.0537
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0134: real time    0.0155
    MIXING:  cpu time    0.0009: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    6.5078: real time    7.1381

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1882108E-01  (-0.2511628E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1626171 magnetization 

 Broyden mixing:
  rms(total) = 0.91154E-01    rms(broyden)= 0.91154E-01
  rms(prec ) = 0.17979E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.43791321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.75082452
  PAW double counting   =       617.04071103     -489.31009805
  entropy T*S    EENTRO =        -0.05337436
  eigenvalues    EBANDS =        38.58816998
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96191960 eV

  energy without entropy =      -14.90854524  energy(sigma->0) =      -14.93523242


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.0970
    SETDIJ:  cpu time    0.0014: real time    0.0015
     EDDAV:  cpu time    2.7924: real time    3.1737
       DOS:  cpu time    0.0034: real time    0.0037
    CHARGE:  cpu time    0.0115: real time    0.0138
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.8932: real time    3.2922

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.1028839E-01  (-0.5775698E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1612282 magnetization 

 Broyden mixing:
  rms(total) = 0.51331E-01    rms(broyden)= 0.51331E-01
  rms(prec ) = 0.10939E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1577
  2.1577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.41605126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.80864743
  PAW double counting   =       563.88960625     -436.13547770
  entropy T*S    EENTRO =        -0.05348764
  eigenvalues    EBANDS =        38.61101704
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95163121 eV

  energy without entropy =      -14.89814357  energy(sigma->0) =      -14.92488739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0937
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    6.1143: real time    6.7026
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0116: real time    0.0136
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.2121: real time    6.8186

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.7287722E-02  (-0.3028751E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1593928 magnetization 

 Broyden mixing:
  rms(total) = 0.11725E-01    rms(broyden)= 0.11725E-01
  rms(prec ) = 0.13351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3493
  2.1617  2.5369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40656455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.89212863
  PAW double counting   =       501.20385873     -373.41267546
  entropy T*S    EENTRO =        -0.05365994
  eigenvalues    EBANDS =        38.65541682
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94434349 eV

  energy without entropy =      -14.89068355  energy(sigma->0) =      -14.91751352


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0949
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.8423: real time    4.3369
       DOS:  cpu time    0.0037: real time    0.0039
    CHARGE:  cpu time    0.0115: real time    0.0135
    MIXING:  cpu time    0.0029: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9405: real time    4.4542

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1127219E-03  (-0.2302612E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592134 magnetization 

 Broyden mixing:
  rms(total) = 0.27322E-02    rms(broyden)= 0.27322E-02
  rms(prec ) = 0.27667E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0817
  0.9880  2.6285  2.6285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40497146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.90066790
  PAW double counting   =       515.22631849     -387.43135622
  entropy T*S    EENTRO =        -0.05367088
  eigenvalues    EBANDS =        38.65870766
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94423077 eV

  energy without entropy =      -14.89055988  energy(sigma->0) =      -14.91739533


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0954
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    5.4038: real time    5.9714
       DOS:  cpu time    0.0039: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    5.4865: real time    6.0729

 eigenvalue-minimisations  :  3712
 total energy-change (2. order) : 0.5998764E-05  (-0.1905377E-07)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592134 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40445901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.90136934
  PAW double counting   =       519.60262403     -391.80737611
  entropy T*S    EENTRO =        -0.05367067
  eigenvalues    EBANDS =        38.65861680
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94422477 eV

  energy without entropy =      -14.89055410  energy(sigma->0) =      -14.91738943


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -73.1783       2 -73.1783       3 -73.1783       4 -73.1783
 
 
 
 E-fermi :   7.4858     XC(G=0): -10.0250     alpha+bet :-14.1843


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -3.1138      2.00000
      2       3.5388      2.00000
      3       4.1727      2.00000
      4       4.1727      2.00000
      5       6.3450      1.99998
      6       7.3447      1.60806
      7       7.3447      1.60805
      8      10.5308      0.00000
      9      10.5308      0.00000
     10      11.1408      0.00000
     11      12.7541      0.00000
     12      12.7541      0.00000
     13      13.6334      0.00000
     14      14.0311      0.00000
     15      14.0311      0.00000
     16      14.7030      0.00000
     17      17.0207      0.00000
     18      17.0207      0.00000
     19      17.2519      0.00000
     20      17.9789      0.00000
     21      19.0858      0.00000
     22      19.4391      0.00000
     23      21.7729      0.00000
     24      21.9064      0.00000
     25      21.9509      0.00000
     26      24.4039      0.00000
     27      25.4053      0.00000
     28      26.3739      0.00000
     29      28.7170      0.00000
     30      30.6695      0.00000
     31      30.6695      0.00000
     32      30.8043      0.00000
     33      31.4483      0.00000
     34      32.0116      0.00000
     35      32.0116      0.00000
     36      32.9685      0.00000
     37      33.2099      0.00000
     38      33.2362      0.00000
     39      33.7296      0.00000
     40      33.7296      0.00000
     41      33.9103      0.00000
     42      37.9383      0.00000
     43      37.9383      0.00000
     44      38.1835      0.00000
     45      38.4648      0.00000
     46      38.4648      0.00000
     47      40.2353      0.00000
     48      40.3186      0.00000
     49      40.5469      0.00000
     50      40.5878      0.00000
     51      40.5878      0.00000
     52      41.3123      0.00000
     53      41.3663      0.00000
     54      41.3663      0.00000
     55      42.1787      0.00000
     56      42.9140      0.00000
     57      43.1104      0.00000
     58      43.1104      0.00000
     59      44.4224      0.00000
     60      44.4224      0.00000
     61      44.8391      0.00000
     62      45.4826      0.00000
     63      46.0316      0.00000
     64      46.0316      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.6113      2.00000
      2       1.8293      2.00000
      3       4.0165      2.00000
      4       4.6469      2.00000
      5       6.8211      1.99741
      6       7.7904      0.09079
      7       8.3109      0.00052
      8       8.8897      0.00000
      9      10.5427      0.00000
     10      11.0125      0.00000
     11      11.0304      0.00000
     12      12.0297      0.00000
     13      13.1880      0.00000
     14      14.5085      0.00000
     15      15.0990      0.00000
     16      16.9092      0.00000
     17      17.0781      0.00000
     18      17.4547      0.00000
     19      17.4604      0.00000
     20      18.5240      0.00000
     21      19.7942      0.00000
     22      20.7303      0.00000
     23      20.7618      0.00000
     24      22.5412      0.00000
     25      23.6903      0.00000
     26      24.3196      0.00000
     27      25.6618      0.00000
     28      28.1531      0.00000
     29      28.5865      0.00000
     30      28.7821      0.00000
     31      28.8625      0.00000
     32      29.0262      0.00000
     33      30.4507      0.00000
     34      30.8888      0.00000
     35      31.2277      0.00000
     36      31.7883      0.00000
     37      31.8569      0.00000
     38      32.8444      0.00000
     39      32.9178      0.00000
     40      34.2536      0.00000
     41      35.9635      0.00000
     42      36.6119      0.00000
     43      36.6288      0.00000
     44      36.6686      0.00000
     45      38.3814      0.00000
     46      38.5769      0.00000
     47      39.6896      0.00000
     48      40.1720      0.00000
     49      40.2401      0.00000
     50      40.3552      0.00000
     51      40.3882      0.00000
     52      41.1828      0.00000
     53      41.5081      0.00000
     54      41.8258      0.00000
     55      42.3879      0.00000
     56      42.4028      0.00000
     57      43.0116      0.00000
     58      43.1789      0.00000
     59      43.4527      0.00000
     60      43.6513      0.00000
     61      44.6036      0.00000
     62      45.4545      0.00000
     63      45.7184      0.00000
     64      47.3882      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.6113      2.00000
      2      -0.1246      2.00000
      3       4.9676      2.00000
      4       5.5877      2.00000
      5       6.3949      1.99996
      6       6.9958      1.98522
      7       7.7951      0.08685
      8       8.7126      0.00001
      9       9.3063      0.00000
     10      10.2352      0.00000
     11      11.9118      0.00000
     12      13.2907      0.00000
     13      14.0554      0.00000
     14      14.2517      0.00000
     15      15.3565      0.00000
     16      15.4550      0.00000
     17      16.8295      0.00000
     18      18.2598      0.00000
     19      18.3115      0.00000
     20      19.5288      0.00000
     21      20.5153      0.00000
     22      21.0431      0.00000
     23      23.0746      0.00000
     24      23.7691      0.00000
     25      24.7485      0.00000
     26      25.0889      0.00000
     27      25.6554      0.00000
     28      26.7564      0.00000
     29      27.0282      0.00000
     30      27.0625      0.00000
     31      27.7322      0.00000
     32      28.1345      0.00000
     33      29.3822      0.00000
     34      30.1929      0.00000
     35      30.8046      0.00000
     36      31.9035      0.00000
     37      32.2139      0.00000
     38      32.6662      0.00000
     39      32.6663      0.00000
     40      33.6340      0.00000
     41      35.4781      0.00000
     42      36.0296      0.00000
     43      36.1040      0.00000
     44      36.1675      0.00000
     45      36.6529      0.00000
     46      38.5778      0.00000
     47      38.6388      0.00000
     48      38.9956      0.00000
     49      39.2766      0.00000
     50      39.8919      0.00000
     51      39.9093      0.00000
     52      40.3859      0.00000
     53      40.8686      0.00000
     54      41.2517      0.00000
     55      42.0962      0.00000
     56      42.5090      0.00000
     57      43.0942      0.00000
     58      44.0181      0.00000
     59      44.2525      0.00000
     60      45.4593      0.00000
     61      45.8577      0.00000
     62      46.5002      0.00000
     63      46.5944      0.00000
     64      47.9156      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.1567      2.00000
      2       1.8697      2.00000
      3       2.2703      2.00000
      4       5.0739      2.00000
      5       6.1846      2.00000
      6       8.2797      0.00071
      7       8.9144      0.00000
      8       9.2790      0.00000
      9       9.7975      0.00000
     10      10.9761      0.00000
     11      12.0573      0.00000
     12      12.4453      0.00000
     13      13.0777      0.00000
     14      13.5126      0.00000
     15      15.3933      0.00000
     16      16.0019      0.00000
     17      16.7232      0.00000
     18      17.8590      0.00000
     19      19.8672      0.00000
     20      19.9337      0.00000
     21      20.6012      0.00000
     22      21.0899      0.00000
     23      22.3502      0.00000
     24      22.5323      0.00000
     25      22.9513      0.00000
     26      23.5028      0.00000
     27      25.1428      0.00000
     28      25.1474      0.00000
     29      26.7544      0.00000
     30      27.2476      0.00000
     31      29.2034      0.00000
     32      29.3120      0.00000
     33      30.3763      0.00000
     34      30.5265      0.00000
     35      30.6046      0.00000
     36      30.9602      0.00000
     37      32.0176      0.00000
     38      32.4635      0.00000
     39      33.6699      0.00000
     40      34.7413      0.00000
     41      34.7489      0.00000
     42      35.1530      0.00000
     43      35.7740      0.00000
     44      37.8494      0.00000
     45      37.9085      0.00000
     46      38.1596      0.00000
     47      38.3224      0.00000
     48      39.1534      0.00000
     49      39.5616      0.00000
     50      41.3026      0.00000
     51      42.0169      0.00000
     52      42.2407      0.00000
     53      42.2575      0.00000
     54      42.7511      0.00000
     55      43.1889      0.00000
     56      43.4716      0.00000
     57      43.7523      0.00000
     58      43.8870      0.00000
     59      44.8303      0.00000
     60      45.4230      0.00000
     61      45.6760      0.00000
     62      45.9734      0.00000
     63      46.7615      0.00000
     64      46.7732      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.1599      2.00000
      2       0.3224      2.00000
      3       2.8401      2.00000
      4       4.2820      2.00000
      5       6.0282      2.00000
      6       7.4364      1.24243
      7       9.2213      0.00000
      8       9.8509      0.00000
      9      10.4820      0.00000
     10      10.8733      0.00000
     11      11.2432      0.00000
     12      12.0841      0.00000
     13      12.9265      0.00000
     14      14.2754      0.00000
     15      14.6666      0.00000
     16      17.6212      0.00000
     17      18.4932      0.00000
     18      18.6440      0.00000
     19      18.9209      0.00000
     20      20.6966      0.00000
     21      21.3911      0.00000
     22      21.5888      0.00000
     23      22.5390      0.00000
     24      22.5554      0.00000
     25      23.4798      0.00000
     26      24.4578      0.00000
     27      25.0929      0.00000
     28      25.3975      0.00000
     29      25.6345      0.00000
     30      27.6024      0.00000
     31      27.9092      0.00000
     32      28.7145      0.00000
     33      28.8309      0.00000
     34      29.1778      0.00000
     35      30.2069      0.00000
     36      30.2523      0.00000
     37      30.9835      0.00000
     38      31.7618      0.00000
     39      33.2102      0.00000
     40      33.2614      0.00000
     41      33.4984      0.00000
     42      36.3518      0.00000
     43      36.5820      0.00000
     44      36.6854      0.00000
     45      36.9402      0.00000
     46      38.2340      0.00000
     47      38.9539      0.00000
     48      39.5634      0.00000
     49      39.5638      0.00000
     50      39.9361      0.00000
     51      40.7312      0.00000
     52      41.3906      0.00000
     53      41.9896      0.00000
     54      42.0444      0.00000
     55      42.5136      0.00000
     56      42.9463      0.00000
     57      44.5595      0.00000
     58      44.8572      0.00000
     59      46.1636      0.00000
     60      46.2150      0.00000
     61      46.4814      0.00000
     62      46.8588      0.00000
     63      47.7158      0.00000
     64      48.1940      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.2608      2.00000
      2       1.0776      2.00000
      3       1.2127      2.00000
      4       2.5382      2.00000
      5       6.8824      1.99522
      6       8.1604      0.00235
      7       8.2893      0.00065
      8       9.5617      0.00000
      9      10.0790      0.00000
     10      11.3353      0.00000
     11      11.4657      0.00000
     12      12.7078      0.00000
     13      14.0306      0.00000
     14      15.0605      0.00000
     15      15.3812      0.00000
     16      17.3735      0.00000
     17      17.3998      0.00000
     18      19.4105      0.00000
     19      20.1239      0.00000
     20      20.8794      0.00000
     21      21.0031      0.00000
     22      21.6783      0.00000
     23      22.0926      0.00000
     24      23.8056      0.00000
     25      24.0680      0.00000
     26      24.1817      0.00000
     27      24.5601      0.00000
     28      24.8234      0.00000
     29      26.3695      0.00000
     30      26.4528      0.00000
     31      26.8404      0.00000
     32      27.4797      0.00000
     33      27.6634      0.00000
     34      28.2297      0.00000
     35      28.9717      0.00000
     36      29.9131      0.00000
     37      30.9786      0.00000
     38      31.6876      0.00000
     39      31.7898      0.00000
     40      31.8092      0.00000
     41      35.1059      0.00000
     42      35.6101      0.00000
     43      35.6142      0.00000
     44      35.8028      0.00000
     45      38.3392      0.00000
     46      38.3549      0.00000
     47      38.5012      0.00000
     48      39.4230      0.00000
     49      39.9945      0.00000
     50      41.2989      0.00000
     51      42.0439      0.00000
     52      42.4181      0.00000
     53      43.6990      0.00000
     54      43.8469      0.00000
     55      44.1144      0.00000
     56      44.3702      0.00000
     57      44.8069      0.00000
     58      44.9485      0.00000
     59      45.0054      0.00000
     60      46.8700      0.00000
     61      46.8747      0.00000
     62      47.5563      0.00000
     63      47.6979      0.00000
     64      48.4024      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.6575      2.00000
      2       2.3557      2.00000
      3       2.7546      2.00000
      4       2.7546      2.00000
      5       6.6613      1.99947
      6       6.6613      1.99947
      7       7.0473      1.97538
      8      10.2509      0.00000
      9      10.8691      0.00000
     10      11.4606      0.00000
     11      11.4606      0.00000
     12      13.9490      0.00000
     13      13.9491      0.00000
     14      14.8914      0.00000
     15      15.8609      0.00000
     16      15.8609      0.00000
     17      16.4511      0.00000
     18      17.7441      0.00000
     19      18.4151      0.00000
     20      20.8673      0.00000
     21      21.4717      0.00000
     22      22.5889      0.00000
     23      22.7067      0.00000
     24      22.7067      0.00000
     25      23.8365      0.00000
     26      25.1635      0.00000
     27      25.1635      0.00000
     28      25.6781      0.00000
     29      25.9690      0.00000
     30      26.0660      0.00000
     31      26.1609      0.00000
     32      28.5095      0.00000
     33      28.5095      0.00000
     34      28.5700      0.00000
     35      30.6528      0.00000
     36      31.4379      0.00000
     37      31.8683      0.00000
     38      31.8683      0.00000
     39      32.0046      0.00000
     40      32.2592      0.00000
     41      32.2592      0.00000
     42      37.1541      0.00000
     43      38.1510      0.00000
     44      38.1510      0.00000
     45      38.2045      0.00000
     46      38.2628      0.00000
     47      38.7452      0.00000
     48      39.8691      0.00000
     49      39.8919      0.00000
     50      39.8919      0.00000
     51      41.1208      0.00000
     52      41.3288      0.00000
     53      41.3288      0.00000
     54      43.4826      0.00000
     55      43.4826      0.00000
     56      44.6345      0.00000
     57      44.7666      0.00000
     58      44.9300      0.00000
     59      45.2322      0.00000
     60      45.2322      0.00000
     61      46.1884      0.00000
     62      46.3367      0.00000
     63      47.5688      0.00000
     64      47.7781      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6639      2.00000
      2       0.8135      2.00000
      3       3.3225      2.00000
      4       3.7166      2.00000
      5       4.7711      2.00000
      6       5.1609      2.00000
      7       7.6076      0.45674
      8       9.0165      0.00000
      9      11.1704      0.00000
     10      12.2987      0.00000
     11      12.6173      0.00000
     12      13.7375      0.00000
     13      14.8179      0.00000
     14      15.1000      0.00000
     15      16.1203      0.00000
     16      16.7638      0.00000
     17      17.9636      0.00000
     18      18.9375      0.00000
     19      19.0676      0.00000
     20      19.3722      0.00000
     21      22.0527      0.00000
     22      22.9058      0.00000
     23      23.0460      0.00000
     24      23.0593      0.00000
     25      23.4497      0.00000
     26      23.7863      0.00000
     27      24.7729      0.00000
     28      25.6240      0.00000
     29      26.2757      0.00000
     30      26.6835      0.00000
     31      26.8330      0.00000
     32      27.5887      0.00000
     33      27.8299      0.00000
     34      28.0674      0.00000
     35      29.1688      0.00000
     36      29.5236      0.00000
     37      30.1260      0.00000
     38      30.2445      0.00000
     39      30.7507      0.00000
     40      31.9978      0.00000
     41      34.1278      0.00000
     42      37.3630      0.00000
     43      37.4359      0.00000
     44      37.5352      0.00000
     45      38.1287      0.00000
     46      38.4734      0.00000
     47      38.6524      0.00000
     48      39.0072      0.00000
     49      40.1426      0.00000
     50      40.9584      0.00000
     51      41.3492      0.00000
     52      41.9144      0.00000
     53      42.2417      0.00000
     54      42.5218      0.00000
     55      43.8191      0.00000
     56      43.9203      0.00000
     57      44.1529      0.00000
     58      44.4214      0.00000
     59      45.3367      0.00000
     60      45.4274      0.00000
     61      46.4726      0.00000
     62      47.0704      0.00000
     63      48.3091      0.00000
     64      48.4156      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.2323      2.00000
      2       1.5665      2.00000
      3       1.7011      2.00000
      4       3.0218      2.00000
      5       4.5961      2.00000
      6       5.8944      2.00000
      7       6.0251      2.00000
      8       7.3153      1.69239
      9      13.2031      0.00000
     10      14.3656      0.00000
     11      14.4043      0.00000
     12      14.5967      0.00000
     13      15.4976      0.00000
     14      15.6814      0.00000
     15      15.8234      0.00000
     16      17.7962      0.00000
     17      17.8141      0.00000
     18      18.7290      0.00000
     19      19.5713      0.00000
     20      19.9265      0.00000
     21      19.9535      0.00000
     22      20.3846      0.00000
     23      21.3800      0.00000
     24      21.9225      0.00000
     25      22.5935      0.00000
     26      24.3892      0.00000
     27      25.0012      0.00000
     28      25.4300      0.00000
     29      26.2359      0.00000
     30      26.8577      0.00000
     31      27.2410      0.00000
     32      27.4215      0.00000
     33      27.8465      0.00000
     34      28.0835      0.00000
     35      28.5247      0.00000
     36      28.7337      0.00000
     37      29.6032      0.00000
     38      29.9304      0.00000
     39      30.7149      0.00000
     40      31.3618      0.00000
     41      35.8367      0.00000
     42      35.9460      0.00000
     43      36.4412      0.00000
     44      36.6802      0.00000
     45      38.4618      0.00000
     46      38.5260      0.00000
     47      39.0458      0.00000
     48      40.4379      0.00000
     49      41.1697      0.00000
     50      41.1892      0.00000
     51      41.3716      0.00000
     52      42.2412      0.00000
     53      43.4398      0.00000
     54      43.6530      0.00000
     55      44.5999      0.00000
     56      44.8497      0.00000
     57      45.5452      0.00000
     58      45.7227      0.00000
     59      45.8684      0.00000
     60      45.9561      0.00000
     61      46.9292      0.00000
     62      47.6318      0.00000
     63      47.9402      0.00000
     64      48.1754      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.2137      2.00000
      2       2.5393      2.00000
      3       2.6726      2.00000
      4       2.6726      2.00000
      5       3.9916      2.00000
      6       3.9916      2.00000
      7       4.1236      2.00000
      8       5.4269      2.00000
      9      15.3344      0.00000
     10      16.3637      0.00000
     11      16.3637      0.00000
     12      16.6804      0.00000
     13      16.6804      0.00000
     14      17.4142      0.00000
     15      17.5383      0.00000
     16      18.5291      0.00000
     17      18.5291      0.00000
     18      18.5882      0.00000
     19      18.6627      0.00000
     20      18.7131      0.00000
     21      20.0364      0.00000
     22      20.2094      0.00000
     23      20.2094      0.00000
     24      21.2133      0.00000
     25      21.7768      0.00000
     26      22.9968      0.00000
     27      23.3360      0.00000
     28      23.5248      0.00000
     29      23.5248      0.00000
     30      24.1928      0.00000
     31      24.5325      0.00000
     32      24.5325      0.00000
     33      29.6633      0.00000
     34      29.6633      0.00000
     35      29.9557      0.00000
     36      30.6010      0.00000
     37      30.7187      0.00000
     38      31.2911      0.00000
     39      31.9219      0.00000
     40      31.9219      0.00000
     41      36.6794      0.00000
     42      37.2068      0.00000
     43      37.2371      0.00000
     44      37.2371      0.00000
     45      37.3037      0.00000
     46      38.1060      0.00000
     47      38.1060      0.00000
     48      38.5181      0.00000
     49      39.1958      0.00000
     50      39.1958      0.00000
     51      39.3517      0.00000
     52      39.6015      0.00000
     53      44.3134      0.00000
     54      44.6543      0.00000
     55      44.6543      0.00000
     56      44.8595      0.00000
     57      46.2570      0.00000
     58      46.8002      0.00000
     59      47.1850      0.00000
     60      47.1850      0.00000
     61      48.2477      0.00000
     62      48.4582      0.00000
     63      48.6273      0.00000
     64      48.6307      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.6577      2.00000
      2       1.3822      2.00000
      3       4.6033      2.00000
      4       4.6033      2.00000
      5       7.7595      0.12173
      6       7.7595      0.12173
      7       8.4785      0.00010
      8       8.4785      0.00010
      9       9.3015      0.00000
     10      11.5629      0.00000
     11      11.5847      0.00000
     12      11.5847      0.00000
     13      14.0240      0.00000
     14      15.1292      0.00000
     15      15.2855      0.00000
     16      16.2663      0.00000
     17      16.2663      0.00000
     18      17.5375      0.00000
     19      18.3697      0.00000
     20      18.6291      0.00000
     21      19.5283      0.00000
     22      19.5283      0.00000
     23      20.1665      0.00000
     24      21.5234      0.00000
     25      23.3225      0.00000
     26      24.4276      0.00000
     27      26.8698      0.00000
     28      27.1807      0.00000
     29      27.1807      0.00000
     30      27.8502      0.00000
     31      29.4533      0.00000
     32      29.6321      0.00000
     33      29.6321      0.00000
     34      29.9146      0.00000
     35      31.5147      0.00000
     36      32.6975      0.00000
     37      33.7414      0.00000
     38      33.7414      0.00000
     39      33.9766      0.00000
     40      34.3829      0.00000
     41      34.9591      0.00000
     42      35.4090      0.00000
     43      37.6553      0.00000
     44      37.6553      0.00000
     45      38.8779      0.00000
     46      39.5517      0.00000
     47      39.9921      0.00000
     48      39.9921      0.00000
     49      40.7962      0.00000
     50      40.9153      0.00000
     51      41.4634      0.00000
     52      41.4634      0.00000
     53      41.6167      0.00000
     54      41.8044      0.00000
     55      42.6014      0.00000
     56      42.6014      0.00000
     57      43.2068      0.00000
     58      43.2068      0.00000
     59      43.2962      0.00000
     60      44.1560      0.00000
     61      44.1560      0.00000
     62      45.2729      0.00000
     63      46.6390      0.00000
     64      46.6390      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.7497      2.00000
      2      -0.3981      2.00000
      3       5.4602      2.00000
      4       5.4602      2.00000
      5       6.7479      1.99875
      6       6.7479      1.99875
      7       8.6351      0.00002
      8       8.6351      0.00002
      9       9.9861      0.00000
     10       9.9861      0.00000
     11      12.3772      0.00000
     12      12.6998      0.00000
     13      13.6449      0.00000
     14      14.8059      0.00000
     15      15.9700      0.00000
     16      15.9788      0.00000
     17      16.3829      0.00000
     18      17.1894      0.00000
     19      19.1245      0.00000
     20      19.5231      0.00000
     21      19.5231      0.00000
     22      20.1816      0.00000
     23      22.2304      0.00000
     24      22.2304      0.00000
     25      23.5277      0.00000
     26      23.5277      0.00000
     27      26.1855      0.00000
     28      26.4852      0.00000
     29      26.4852      0.00000
     30      26.7883      0.00000
     31      28.1960      0.00000
     32      28.3662      0.00000
     33      29.1430      0.00000
     34      30.6255      0.00000
     35      30.6285      0.00000
     36      31.3211      0.00000
     37      32.6360      0.00000
     38      33.8542      0.00000
     39      33.8542      0.00000
     40      34.9383      0.00000
     41      35.3831      0.00000
     42      35.8833      0.00000
     43      37.0568      0.00000
     44      37.6596      0.00000
     45      37.6596      0.00000
     46      38.0854      0.00000
     47      38.3662      0.00000
     48      40.1440      0.00000
     49      40.1440      0.00000
     50      40.2120      0.00000
     51      41.5985      0.00000
     52      41.5985      0.00000
     53      42.7749      0.00000
     54      42.7749      0.00000
     55      43.3403      0.00000
     56      43.5540      0.00000
     57      43.5540      0.00000
     58      44.5794      0.00000
     59      44.5794      0.00000
     60      44.8051      0.00000
     61      45.1972      0.00000
     62      46.6673      0.00000
     63      47.4101      0.00000
     64      47.4101      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.2517      2.00000
      2       0.0954      2.00000
      3       3.1485      2.00000
      4       4.4546      2.00000
      5       5.9420      2.00000
      6       7.2214      1.86737
      7       9.1346      0.00000
      8      10.1477      0.00000
      9      10.3885      0.00000
     10      11.4119      0.00000
     11      11.8615      0.00000
     12      13.0309      0.00000
     13      13.0538      0.00000
     14      13.3408      0.00000
     15      14.4595      0.00000
     16      16.7946      0.00000
     17      17.5312      0.00000
     18      18.6469      0.00000
     19      19.7187      0.00000
     20      19.9113      0.00000
     21      21.0674      0.00000
     22      21.7696      0.00000
     23      22.6175      0.00000
     24      23.1959      0.00000
     25      23.4984      0.00000
     26      24.0943      0.00000
     27      24.5208      0.00000
     28      25.1485      0.00000
     29      25.2205      0.00000
     30      26.8640      0.00000
     31      27.1886      0.00000
     32      27.7435      0.00000
     33      28.7283      0.00000
     34      30.1274      0.00000
     35      30.2378      0.00000
     36      30.8612      0.00000
     37      31.5990      0.00000
     38      31.6018      0.00000
     39      33.1139      0.00000
     40      34.2454      0.00000
     41      34.2518      0.00000
     42      35.6839      0.00000
     43      36.7062      0.00000
     44      37.4545      0.00000
     45      37.4674      0.00000
     46      38.6342      0.00000
     47      38.7842      0.00000
     48      39.9862      0.00000
     49      40.4718      0.00000
     50      40.8061      0.00000
     51      41.0886      0.00000
     52      41.4064      0.00000
     53      42.7860      0.00000
     54      42.9337      0.00000
     55      43.1920      0.00000
     56      43.2368      0.00000
     57      45.2422      0.00000
     58      45.3429      0.00000
     59      45.8488      0.00000
     60      45.9962      0.00000
     61      46.1066      0.00000
     62      46.9663      0.00000
     63      48.0860      0.00000
     64      48.1481      0.00000

 k-point    14 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.1105      2.00000
      2       2.3150      2.00000
      3       2.3150      2.00000
      4       4.4923      2.00000
      5       6.5971      1.99972
      6       7.3400      1.62252
      7       8.7355      0.00001
      8       8.7355      0.00001
      9      10.9914      0.00000
     10      10.9914      0.00000
     11      11.5325      0.00000
     12      11.5325      0.00000
     13      12.9076      0.00000
     14      14.4995      0.00000
     15      15.4476      0.00000
     16      16.0384      0.00000
     17      17.3635      0.00000
     18      17.3635      0.00000
     19      20.2075      0.00000
     20      20.2075      0.00000
     21      20.3151      0.00000
     22      21.9970      0.00000
     23      22.6105      0.00000
     24      23.1732      0.00000
     25      23.2316      0.00000
     26      23.5191      0.00000
     27      25.0660      0.00000
     28      26.8076      0.00000
     29      26.8076      0.00000
     30      27.6301      0.00000
     31      28.0313      0.00000
     32      29.9105      0.00000
     33      30.1196      0.00000
     34      30.1196      0.00000
     35      30.2017      0.00000
     36      30.2810      0.00000
     37      32.3823      0.00000
     38      32.3823      0.00000
     39      33.1191      0.00000
     40      33.8493      0.00000
     41      33.8493      0.00000
     42      33.8820      0.00000
     43      36.6104      0.00000
     44      37.3692      0.00000
     45      37.7144      0.00000
     46      37.7144      0.00000
     47      38.9607      0.00000
     48      38.9607      0.00000
     49      39.5960      0.00000
     50      40.3372      0.00000
     51      40.3372      0.00000
     52      40.6763      0.00000
     53      41.3743      0.00000
     54      43.1293      0.00000
     55      43.1293      0.00000
     56      44.2171      0.00000
     57      44.2171      0.00000
     58      44.4112      0.00000
     59      44.6840      0.00000
     60      45.4531      0.00000
     61      46.2618      0.00000
     62      46.2618      0.00000
     63      46.5444      0.00000
     64      47.9862      0.00000

 k-point    15 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.1140      2.00000
      2       0.3678      2.00000
      3       3.2817      2.00000
      4       4.7140      2.00000
      5       5.4546      2.00000
      6       6.8669      1.99591
      7       8.2678      0.00080
      8       9.6618      0.00000
      9       9.6748      0.00000
     10      11.0711      0.00000
     11      11.9907      0.00000
     12      12.3742      0.00000
     13      13.3283      0.00000
     14      13.7217      0.00000
     15      14.7178      0.00000
     16      18.2552      0.00000
     17      18.6504      0.00000
     18      19.0128      0.00000
     19      19.5184      0.00000
     20      20.9318      0.00000
     21      21.0036      0.00000
     22      22.0966      0.00000
     23      22.7758      0.00000
     24      23.7092      0.00000
     25      23.7777      0.00000
     26      24.7746      0.00000
     27      25.0812      0.00000
     28      25.1913      0.00000
     29      26.5270      0.00000
     30      27.2787      0.00000
     31      27.3705      0.00000
     32      28.1267      0.00000
     33      28.7528      0.00000
     34      29.5709      0.00000
     35      30.2131      0.00000
     36      30.2180      0.00000
     37      30.7789      0.00000
     38      31.0769      0.00000
     39      32.1817      0.00000
     40      32.7187      0.00000
     41      32.7287      0.00000
     42      34.4157      0.00000
     43      35.9292      0.00000
     44      36.3427      0.00000
     45      36.7502      0.00000
     46      38.3514      0.00000
     47      39.0696      0.00000
     48      39.1741      0.00000
     49      39.5498      0.00000
     50      40.5968      0.00000
     51      40.6848      0.00000
     52      41.3222      0.00000
     53      41.8188      0.00000
     54      41.9541      0.00000
     55      43.0055      0.00000
     56      44.2431      0.00000
     57      44.4410      0.00000
     58      44.7293      0.00000
     59      44.9646      0.00000
     60      46.6172      0.00000
     61      46.6237      0.00000
     62      47.2591      0.00000
     63      47.8488      0.00000
     64      48.4397      0.00000

 k-point    16 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.7555      2.00000
      2       0.5873      2.00000
      3       3.6288      2.00000
      4       3.6288      2.00000
      5       4.9428      2.00000
      6       4.9428      2.00000
      7       7.9061      0.02946
      8       9.1844      0.00000
      9      12.2792      0.00000
     10      12.2792      0.00000
     11      13.4900      0.00000
     12      13.4900      0.00000
     13      13.5892      0.00000
     14      15.6759      0.00000
     15      16.8527      0.00000
     16      17.2025      0.00000
     17      17.2325      0.00000
     18      17.9589      0.00000
     19      17.9589      0.00000
     20      18.1738      0.00000
     21      21.4972      0.00000
     22      21.4972      0.00000
     23      22.6870      0.00000
     24      23.4059      0.00000
     25      24.3311      0.00000
     26      24.5983      0.00000
     27      25.3933      0.00000
     28      25.7234      0.00000
     29      25.7234      0.00000
     30      26.1228      0.00000
     31      26.7667      0.00000
     32      28.0354      0.00000
     33      28.0639      0.00000
     34      28.0639      0.00000
     35      28.6009      0.00000
     36      30.3401      0.00000
     37      30.3401      0.00000
     38      30.9000      0.00000
     39      30.9000      0.00000
     40      31.3399      0.00000
     41      33.7766      0.00000
     42      36.8629      0.00000
     43      37.8347      0.00000
     44      37.8347      0.00000
     45      38.5800      0.00000
     46      39.8331      0.00000
     47      39.8331      0.00000
     48      39.9387      0.00000
     49      40.6858      0.00000
     50      41.1843      0.00000
     51      41.2685      0.00000
     52      42.4918      0.00000
     53      42.4919      0.00000
     54      43.2287      0.00000
     55      43.4037      0.00000
     56      43.5752      0.00000
     57      44.7946      0.00000
     58      45.1573      0.00000
     59      46.0123      0.00000
     60      46.0123      0.00000
     61      46.9561      0.00000
     62      46.9561      0.00000
     63      47.1929      0.00000
     64      47.9764      0.00000

 k-point    17 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.1241      2.00000
      2       1.3480      2.00000
      3       1.3480      2.00000
      4       2.8055      2.00000
      5       6.3964      1.99996
      6       7.8100      0.07528
      7       7.8100      0.07528
      8       9.2101      0.00000
      9       9.2168      0.00000
     10      10.5989      0.00000
     11      10.5989      0.00000
     12      11.9701      0.00000
     13      15.5793      0.00000
     14      15.5793      0.00000
     15      16.2329      0.00000
     16      17.9660      0.00000
     17      18.8125      0.00000
     18      20.5944      0.00000
     19      21.1428      0.00000
     20      21.1428      0.00000
     21      21.8003      0.00000
     22      21.8003      0.00000
     23      22.1706      0.00000
     24      24.2044      0.00000
     25      24.2044      0.00000
     26      24.3030      0.00000
     27      24.5647      0.00000
     28      24.7554      0.00000
     29      26.7048      0.00000
     30      27.0115      0.00000
     31      27.0627      0.00000
     32      27.2911      0.00000
     33      27.2911      0.00000
     34      28.8300      0.00000
     35      29.3674      0.00000
     36      29.3674      0.00000
     37      29.3827      0.00000
     38      30.5502      0.00000
     39      30.6191      0.00000
     40      30.6191      0.00000
     41      33.1670      0.00000
     42      34.4032      0.00000
     43      34.4032      0.00000
     44      34.5011      0.00000
     45      37.7212      0.00000
     46      38.1069      0.00000
     47      38.1069      0.00000
     48      39.1869      0.00000
     49      40.6569      0.00000
     50      41.6422      0.00000
     51      42.1982      0.00000
     52      42.1982      0.00000
     53      43.2975      0.00000
     54      44.0921      0.00000
     55      44.0921      0.00000
     56      44.4329      0.00000
     57      44.4329      0.00000
     58      44.4866      0.00000
     59      45.2423      0.00000
     60      47.1545      0.00000
     61      47.3674      0.00000
     62      47.9313      0.00000
     63      47.9313      0.00000
     64      48.4144      0.00000

 k-point    18 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.3231      2.00000
      2       1.7909      2.00000
      3       1.7909      2.00000
      4       3.2429      2.00000
      5       4.2921      2.00000
      6       5.7231      2.00000
      7       5.7231      2.00000
      8       7.1458      1.93545
      9      12.0910      0.00000
     10      13.4248      0.00000
     11      13.4248      0.00000
     12      14.7432      0.00000
     13      15.9675      0.00000
     14      15.9675      0.00000
     15      16.6266      0.00000
     16      18.3009      0.00000
     17      19.1888      0.00000
     18      19.8353      0.00000
     19      19.8353      0.00000
     20      20.2255      0.00000
     21      20.4690      0.00000
     22      21.3531      0.00000
     23      21.3531      0.00000
     24      22.7936      0.00000
     25      22.8338      0.00000
     26      24.6468      0.00000
     27      24.8900      0.00000
     28      24.8900      0.00000
     29      25.1939      0.00000
     30      26.3108      0.00000
     31      26.3108      0.00000
     32      26.8712      0.00000
     33      27.2233      0.00000
     34      27.3057      0.00000
     35      27.3057      0.00000
     36      29.5451      0.00000
     37      29.7073      0.00000
     38      29.8857      0.00000
     39      31.5443      0.00000
     40      31.5443      0.00000
     41      35.6915      0.00000
     42      35.7948      0.00000
     43      36.6200      0.00000
     44      36.6200      0.00000
     45      39.4114      0.00000
     46      39.4318      0.00000
     47      39.4318      0.00000
     48      39.6629      0.00000
     49      40.1161      0.00000
     50      40.1161      0.00000
     51      40.8372      0.00000
     52      41.6177      0.00000
     53      41.8657      0.00000
     54      42.6273      0.00000
     55      42.6273      0.00000
     56      43.1088      0.00000
     57      43.7847      0.00000
     58      46.5208      0.00000
     59      46.5208      0.00000
     60      47.4954      0.00000
     61      47.6983      0.00000
     62      47.7876      0.00000
     63      47.7876      0.00000
     64      47.7951      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.460  14.419  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.419  24.576  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.986   0.000   0.000   5.729   0.000   0.000
 -0.000  -0.000   0.000   1.986   0.000   0.000   5.729   0.000
  0.000   0.000   0.000   0.000   1.986   0.000   0.000   5.729
 -0.000  -0.000   5.729   0.000   0.000  16.440   0.000   0.000
 -0.000  -0.000   0.000   5.729   0.000   0.000  16.440   0.000
  0.000   0.000   0.000   0.000   5.729   0.000   0.000  16.440
 total augmentation occupancy for first ion, spin component:           1
  3.156  -0.738   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.738   0.243  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   1.004   0.000  -0.000  -0.063  -0.000   0.000
  0.000   0.000   0.000   1.053   0.000   0.000  -0.065   0.000
  0.000   0.000  -0.000   0.000   1.053  -0.000   0.000  -0.065
  0.000  -0.000  -0.063   0.000  -0.000   0.004  -0.000  -0.000
  0.000  -0.000   0.000  -0.065  -0.000  -0.000   0.004   0.000
  0.000   0.000   0.000   0.000  -0.065  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0115: real time    0.0149
    FORLOC:  cpu time    0.0019: real time    0.0020
    FORNL :  cpu time    0.0073: real time    0.0074
    STRESS:  cpu time    0.0828: real time    0.0843
    FORCOR:  cpu time    0.0397: real time    0.0527
    FORHAR:  cpu time    0.0122: real time    0.0155
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.77637    -0.77637    -0.77637
  Ewald     -96.15002   -97.11621   -96.15002     0.00000     0.00000    -0.00000
  Hartree     0.10395     0.19654     0.10395    -0.00000    -0.00000    -0.00000
  E(xc)     -33.79734   -33.68943   -33.79737    -0.00000    -0.00000     0.00000
  Local       0.02554     1.51350     0.02554    -0.00000     0.00000    -0.00000
  n-local    74.18967    74.06985    76.47822     0.11876     0.68365     0.52244
  augment    -4.27263    -4.20388    -4.27263     0.00000    -0.00000     0.00000
  Kinetic    58.45007    58.10013    58.37573     1.81855    -6.11768    -3.81365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.12005    -1.90587    -1.12005     0.00000     0.00000     0.00000
  in kB     -25.92462   -44.11326   -25.92462     0.00000     0.00000     0.00000
  external pressure =      -31.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       69.22
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.241676453  0.000000000     0.000000000  0.235755841  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.241676453  4.039691860     0.247543633  0.235755841  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.201E-14 -.555E-15 -.129E-15   0.339E-15 -.584E-15 -.121E-15   0.572E-25 0.163E-25 -.851E-26   -.238E-16 -.496E-16 0.851E-16
   -.113E-14 -.386E-14 -.403E-14   0.302E-15 0.888E-15 0.941E-16   0.628E-25 -.170E-25 0.110E-25   -.188E-16 0.462E-16 -.767E-16
   -.342E-14 -.954E-15 -.426E-13   -.244E-15 -.932E-15 0.540E-15   -.575E-25 -.818E-26 0.454E-26   0.541E-16 -.420E-16 -.828E-16
   -.269E-14 -.392E-15 -.144E-14   -.281E-15 0.540E-15 -.395E-15   0.379E-25 -.703E-25 -.140E-25   0.591E-16 0.483E-16 0.780E-16
 -----------------------------------------------------------------------------------------------
   -.925E-14 -.576E-14 -.482E-13   0.116E-15 -.881E-16 0.117E-15   0.100E-24 -.791E-25 -.700E-26   0.706E-16 0.291E-17 0.355E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      0.00000      2.12084      2.01985        -0.000000      0.000000     -0.000000
      2.01985      0.00000      2.01985         0.000000     -0.000000      0.000000
      2.01985      2.12084      0.00000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94422477 eV

  energy  without entropy=      -14.89055410  energy(sigma->0) =      -14.91738943
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1125865E-02-0.113E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.9823919E+01 0.982E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0654


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/  7
  Displacement:        1/  2
  Total:               3/ 14
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     0.9500000000
  
  Lattice vectors:
  
 A1 = (  -4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (   0.0000000000,  -3.8377072674,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.9188536337,   2.0198459302)
 A2 = (   0.0000000000,   1.9188536337,  -2.0198459302)
 A3 = (  -2.0198459302,  -1.9188536337,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.9188536337,   2.0198459302)
 A2 = (   0.0000000000,   1.9188536337,  -2.0198459302)
 A3 = (  -2.0198459302,  -1.9188536337,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     16.000000
  0.416667  0.083333  0.083333     16.000000
  0.083333  0.250000  0.083333      8.000000
  0.250000  0.250000  0.083333     16.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.083333      8.000000
  0.250000  0.416667  0.083333     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.250000  0.083333  0.250000      8.000000
  0.416667  0.083333  0.250000     16.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     16.000000
  0.250000  0.416667  0.250000      8.000000
  0.416667  0.416667  0.250000     16.000000
  0.416667  0.083333  0.416667      8.000000
  0.416667  0.250000  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.021714  0.020629      8.000000
  0.061886  0.021714  0.020629     16.000000
  0.103143  0.021714  0.020629     16.000000
  0.020629  0.065143  0.020629      8.000000
  0.061886  0.065143  0.020629     16.000000
  0.103143  0.065143  0.020629     16.000000
  0.020629  0.108572  0.020629      8.000000
  0.061886  0.108572  0.020629     16.000000
  0.103143  0.108572  0.020629     16.000000
  0.061886  0.021714  0.061886      8.000000
  0.103143  0.021714  0.061886     16.000000
  0.061886  0.065143  0.061886      8.000000
  0.103143  0.065143  0.061886     16.000000
  0.061886  0.108572  0.061886      8.000000
  0.103143  0.108572  0.061886     16.000000
  0.103143  0.021714  0.103143      8.000000
  0.103143  0.065143  0.103143      8.000000
  0.103143  0.108572  0.103143      8.000000
 
    WAVPRE:  cpu time    0.0435: real time    0.0807
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0024: real time    0.0025
    ORTHCH:  cpu time    0.2611: real time    0.3270
     LOOP+:  cpu time   25.5907: real time   28.4771


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0630
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    6.8625: real time    7.5445
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0113: real time    0.0135
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    6.9283: real time    7.6292

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1300190E-01  (-0.4919237E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1478896 magnetization 

 Broyden mixing:
  rms(total) = 0.10598E+00    rms(broyden)= 0.10598E+00
  rms(prec ) = 0.21462E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.42510289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.26366607
  PAW double counting   =       519.63700078     -391.84174272
  entropy T*S    EENTRO =        -0.03874425
  eigenvalues    EBANDS =        47.91925525
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95723266 eV

  energy without entropy =      -14.91848842  energy(sigma->0) =      -14.93786054


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0948
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    2.7480: real time    3.1448
       DOS:  cpu time    0.0035: real time    0.0038
    CHARGE:  cpu time    0.0113: real time    0.0136
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.8456: real time    3.2617

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.8150654E-02  (-0.5018869E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1490390 magnetization 

 Broyden mixing:
  rms(total) = 0.60824E-01    rms(broyden)= 0.60824E-01
  rms(prec ) = 0.13164E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1992
  2.1992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.41804134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.20630109
  PAW double counting   =       571.15461397     -443.38286226
  entropy T*S    EENTRO =        -0.03879877
  eigenvalues    EBANDS =        47.88654025
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94908201 eV

  energy without entropy =      -14.91028324  energy(sigma->0) =      -14.92968262


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0759: real time    0.0956
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    6.6451: real time    7.2695
       DOS:  cpu time    0.0037: real time    0.0040
    CHARGE:  cpu time    0.0116: real time    0.0136
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.7409: real time    7.3874

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.5962090E-02  (-0.3140380E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1506957 magnetization 

 Broyden mixing:
  rms(total) = 0.13585E-01    rms(broyden)= 0.13585E-01
  rms(prec ) = 0.14918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3260
  2.1097  2.5422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.44511483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.10416072
  PAW double counting   =       640.79658657     -513.06324068
  entropy T*S    EENTRO =        -0.03889311
  eigenvalues    EBANDS =        47.85593562
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94311992 eV

  energy without entropy =      -14.90422681  energy(sigma->0) =      -14.92367336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0952
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    3.6013: real time    4.0274
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0114: real time    0.0134
    MIXING:  cpu time    0.0030: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.7008: real time    4.1447

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2140891E-04  (-0.1603505E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508211 magnetization 

 Broyden mixing:
  rms(total) = 0.31187E-02    rms(broyden)= 0.31187E-02
  rms(prec ) = 0.31996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0739
  0.9917  2.6150  2.6150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45022993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09565798
  PAW double counting   =       622.52763051     -494.79662814
  entropy T*S    EENTRO =        -0.03889892
  eigenvalues    EBANDS =        47.85491871
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309851 eV

  energy without entropy =      -14.90419959  energy(sigma->0) =      -14.92364905


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0951
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    6.5795: real time    7.1928
       DOS:  cpu time    0.0036: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    6.6653: real time    7.2934

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.3845444E-06  (-0.3640249E-07)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508211 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45123512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09422031
  PAW double counting   =       617.07647703     -489.34582348
  entropy T*S    EENTRO =        -0.03889966
  eigenvalues    EBANDS =        47.85483540
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309890 eV

  energy without entropy =      -14.90419924  energy(sigma->0) =      -14.92364907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.9921       2 -71.9921       3 -71.9921       4 -71.9921
 
 
 
 E-fermi :   8.5126     XC(G=0): -10.3878     alpha+bet :-15.6773


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.7478      2.00000
      2       4.5167      2.00000
      3       4.5167      2.00000
      4       5.2589      2.00000
      5       7.6835      1.99950
      6       7.6835      1.99950
      7       8.8020      0.10487
      8      11.4856      0.00000
      9      12.1825      0.00000
     10      12.1825      0.00000
     11      13.9277      0.00000
     12      14.8805      0.00000
     13      14.8805      0.00000
     14      15.1020      0.00000
     15      15.9829      0.00000
     16      15.9829      0.00000
     17      18.6286      0.00000
     18      18.8739      0.00000
     19      19.6674      0.00000
     20      19.6674      0.00000
     21      20.7860      0.00000
     22      21.2181      0.00000
     23      23.9103      0.00000
     24      24.1506      0.00000
     25      24.2640      0.00000
     26      26.5683      0.00000
     27      27.3933      0.00000
     28      28.0173      0.00000
     29      31.4200      0.00000
     30      33.3135      0.00000
     31      33.5011      0.00000
     32      33.5011      0.00000
     33      34.1445      0.00000
     34      34.2065      0.00000
     35      34.7960      0.00000
     36      34.7960      0.00000
     37      35.1585      0.00000
     38      35.3995      0.00000
     39      36.6346      0.00000
     40      36.6346      0.00000
     41      37.5520      0.00000
     42      41.1741      0.00000
     43      41.1741      0.00000
     44      41.4938      0.00000
     45      41.7857      0.00000
     46      41.7857      0.00000
     47      42.2994      0.00000
     48      43.0719      0.00000
     49      43.6645      0.00000
     50      43.6645      0.00000
     51      44.0211      0.00000
     52      44.1725      0.00000
     53      45.1801      0.00000
     54      45.1801      0.00000
     55      46.1411      0.00000
     56      46.4934      0.00000
     57      46.4934      0.00000
     58      46.6084      0.00000
     59      46.6084      0.00000
     60      48.4127      0.00000
     61      48.6182      0.00000
     62      48.6182      0.00000
     63      49.5699      0.00000
     64      49.5699      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.2455      2.00000
      2       2.1854      2.00000
      3       4.9876      2.00000
      4       5.7244      2.00000
      5       8.1329      1.95612
      6       8.9790      0.01869
      7       9.5311      0.00008
      8       9.9773      0.00000
      9      10.8692      0.00000
     10      12.4571      0.00000
     11      12.6561      0.00000
     12      13.5844      0.00000
     13      15.3043      0.00000
     14      16.4518      0.00000
     15      16.7259      0.00000
     16      17.8313      0.00000
     17      18.4773      0.00000
     18      19.0957      0.00000
     19      20.1007      0.00000
     20      20.3181      0.00000
     21      21.2895      0.00000
     22      22.3288      0.00000
     23      22.8320      0.00000
     24      23.4461      0.00000
     25      25.5850      0.00000
     26      26.7464      0.00000
     27      28.1967      0.00000
     28      29.7708      0.00000
     29      30.1565      0.00000
     30      30.2486      0.00000
     31      31.6941      0.00000
     32      32.0654      0.00000
     33      32.1500      0.00000
     34      32.7413      0.00000
     35      34.0950      0.00000
     36      35.0447      0.00000
     37      35.3206      0.00000
     38      35.5427      0.00000
     39      36.4880      0.00000
     40      37.8393      0.00000
     41      38.3778      0.00000
     42      38.8190      0.00000
     43      40.2039      0.00000
     44      40.3882      0.00000
     45      41.4356      0.00000
     46      42.6369      0.00000
     47      42.8172      0.00000
     48      43.0086      0.00000
     49      43.0231      0.00000
     50      44.0733      0.00000
     51      44.6247      0.00000
     52      44.8531      0.00000
     53      45.1929      0.00000
     54      45.6523      0.00000
     55      45.8801      0.00000
     56      46.0466      0.00000
     57      46.2725      0.00000
     58      46.4693      0.00000
     59      47.1763      0.00000
     60      47.2722      0.00000
     61      47.7633      0.00000
     62      49.1328      0.00000
     63      49.4044      0.00000
     64      50.9927      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.2465      2.00000
      2       0.2374      2.00000
      3       5.9217      2.00000
      4       6.6278      2.00000
      5       7.3639      1.99998
      6       8.0258      1.98475
      7       9.1513      0.00336
      8       9.9651      0.00000
      9      10.9958      0.00000
     10      11.8493      0.00000
     11      13.5254      0.00000
     12      14.5899      0.00000
     13      14.9216      0.00000
     14      16.1526      0.00000
     15      17.3822      0.00000
     16      17.4196      0.00000
     17      18.4704      0.00000
     18      18.8697      0.00000
     19      20.9331      0.00000
     20      21.4370      0.00000
     21      22.0579      0.00000
     22      22.0820      0.00000
     23      24.4388      0.00000
     24      25.0196      0.00000
     25      25.9439      0.00000
     26      26.2084      0.00000
     27      28.5451      0.00000
     28      28.7330      0.00000
     29      28.7892      0.00000
     30      29.5173      0.00000
     31      30.0092      0.00000
     32      30.3518      0.00000
     33      31.9018      0.00000
     34      33.1232      0.00000
     35      33.2221      0.00000
     36      33.9859      0.00000
     37      35.2886      0.00000
     38      35.7321      0.00000
     39      36.2022      0.00000
     40      36.6952      0.00000
     41      37.7649      0.00000
     42      39.2402      0.00000
     43      39.6291      0.00000
     44      39.9608      0.00000
     45      40.0778      0.00000
     46      41.8709      0.00000
     47      41.8902      0.00000
     48      43.1029      0.00000
     49      43.2106      0.00000
     50      43.7985      0.00000
     51      44.1550      0.00000
     52      44.2270      0.00000
     53      44.9856      0.00000
     54      45.5081      0.00000
     55      46.4393      0.00000
     56      46.6482      0.00000
     57      46.9186      0.00000
     58      47.8964      0.00000
     59      48.1548      0.00000
     60      48.9681      0.00000
     61      49.0041      0.00000
     62      49.8707      0.00000
     63      50.4430      0.00000
     64      51.2036      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.6913      2.00000
      2       2.7208      2.00000
      3       3.1853      2.00000
      4       5.5007      2.00000
      5       7.4155      1.99997
      6       8.8026      0.10430
      7       9.7191      0.00001
      8      10.1352      0.00000
      9      11.4182      0.00000
     10      12.4893      0.00000
     11      13.2603      0.00000
     12      13.4440      0.00000
     13      14.3190      0.00000
     14      15.6899      0.00000
     15      17.2430      0.00000
     16      17.5503      0.00000
     17      18.3383      0.00000
     18      19.6651      0.00000
     19      21.7463      0.00000
     20      22.0082      0.00000
     21      23.0302      0.00000
     22      23.1840      0.00000
     23      24.7871      0.00000
     24      25.0634      0.00000
     25      25.3340      0.00000
     26      25.9301      0.00000
     27      27.3232      0.00000
     28      27.9960      0.00000
     29      29.6900      0.00000
     30      29.8717      0.00000
     31      30.4072      0.00000
     32      31.9081      0.00000
     33      32.8025      0.00000
     34      32.8730      0.00000
     35      33.2405      0.00000
     36      33.3296      0.00000
     37      34.9015      0.00000
     38      35.0165      0.00000
     39      35.7465      0.00000
     40      36.1630      0.00000
     41      36.9935      0.00000
     42      37.1742      0.00000
     43      39.3996      0.00000
     44      40.1224      0.00000
     45      40.6774      0.00000
     46      41.6313      0.00000
     47      42.0920      0.00000
     48      42.1390      0.00000
     49      42.1950      0.00000
     50      43.4397      0.00000
     51      44.3520      0.00000
     52      44.4582      0.00000
     53      44.8458      0.00000
     54      46.5495      0.00000
     55      46.6135      0.00000
     56      47.1946      0.00000
     57      47.5775      0.00000
     58      47.8914      0.00000
     59      48.0802      0.00000
     60      49.3105      0.00000
     61      49.5108      0.00000
     62      49.6349      0.00000
     63      49.8599      0.00000
     64      50.8336      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.6965      2.00000
      2       0.7814      2.00000
      3       4.1408      2.00000
      4       5.5362      2.00000
      5       6.4953      2.00000
      6       7.8727      1.99668
      7       9.6935      0.00001
      8      11.0508      0.00000
      9      11.0974      0.00000
     10      12.4894      0.00000
     11      13.8575      0.00000
     12      14.1354      0.00000
     13      15.1446      0.00000
     14      15.2467      0.00000
     15      15.5512      0.00000
     16      19.1426      0.00000
     17      19.9092      0.00000
     18      20.5328      0.00000
     19      21.7105      0.00000
     20      21.9087      0.00000
     21      23.6928      0.00000
     22      23.7883      0.00000
     23      24.7699      0.00000
     24      25.2192      0.00000
     25      25.8362      0.00000
     26      26.7098      0.00000
     27      26.8745      0.00000
     28      27.9612      0.00000
     29      28.0023      0.00000
     30      29.4381      0.00000
     31      29.4466      0.00000
     32      30.2788      0.00000
     33      31.5072      0.00000
     34      31.8920      0.00000
     35      32.4039      0.00000
     36      33.4008      0.00000
     37      33.6115      0.00000
     38      33.9961      0.00000
     39      35.1288      0.00000
     40      36.2039      0.00000
     41      36.2243      0.00000
     42      37.2657      0.00000
     43      38.5751      0.00000
     44      39.9998      0.00000
     45      40.4812      0.00000
     46      42.0376      0.00000
     47      42.0489      0.00000
     48      42.4495      0.00000
     49      43.0028      0.00000
     50      43.8437      0.00000
     51      45.0109      0.00000
     52      45.1132      0.00000
     53      45.2120      0.00000
     54      45.5040      0.00000
     55      46.8505      0.00000
     56      47.5691      0.00000
     57      48.4397      0.00000
     58      48.4616      0.00000
     59      48.9493      0.00000
     60      50.0085      0.00000
     61      50.0940      0.00000
     62      50.5435      0.00000
     63      50.8833      0.00000
     64      51.6391      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.3969      2.00000
      2       1.8625      2.00000
      3       2.0191      2.00000
      4       3.4650      2.00000
      5       7.5083      1.99991
      6       8.9075      0.03784
      7       9.0555      0.00874
      8      10.4523      0.00000
      9      10.7333      0.00000
     10      12.1097      0.00000
     11      12.2545      0.00000
     12      13.6249      0.00000
     13      16.1575      0.00000
     14      17.3529      0.00000
     15      17.7154      0.00000
     16      19.7451      0.00000
     17      19.8898      0.00000
     18      21.9424      0.00000
     19      22.7100      0.00000
     20      22.8965      0.00000
     21      23.7916      0.00000
     22      23.8133      0.00000
     23      24.3014      0.00000
     24      25.8703      0.00000
     25      26.4307      0.00000
     26      26.4945      0.00000
     27      26.8296      0.00000
     28      27.0625      0.00000
     29      28.8514      0.00000
     30      28.8775      0.00000
     31      29.5383      0.00000
     32      29.6556      0.00000
     33      30.3650      0.00000
     34      31.3155      0.00000
     35      31.4535      0.00000
     36      32.2510      0.00000
     37      32.5798      0.00000
     38      33.2392      0.00000
     39      33.3979      0.00000
     40      33.4297      0.00000
     41      36.4926      0.00000
     42      37.4573      0.00000
     43      37.6717      0.00000
     44      37.8098      0.00000
     45      41.1728      0.00000
     46      41.2669      0.00000
     47      41.2831      0.00000
     48      41.9804      0.00000
     49      43.6247      0.00000
     50      45.0874      0.00000
     51      45.1933      0.00000
     52      45.9411      0.00000
     53      46.9221      0.00000
     54      47.5530      0.00000
     55      47.7384      0.00000
     56      47.8034      0.00000
     57      48.0480      0.00000
     58      48.0887      0.00000
     59      48.2621      0.00000
     60      50.4223      0.00000
     61      50.5804      0.00000
     62      50.6760      0.00000
     63      51.7397      0.00000
     64      52.0740      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.1929      2.00000
      2       3.2018      2.00000
      3       3.2018      2.00000
      4       3.6633      2.00000
      5       7.4939      1.99992
      6       7.9364      1.99373
      7       7.9364      1.99373
      8      11.9105      0.00000
      9      11.9105      0.00000
     10      12.1228      0.00000
     11      13.2726      0.00000
     12      15.2591      0.00000
     13      16.1176      0.00000
     14      16.1176      0.00000
     15      17.1169      0.00000
     16      18.0125      0.00000
     17      18.0125      0.00000
     18      19.5073      0.00000
     19      20.1966      0.00000
     20      22.9713      0.00000
     21      23.4628      0.00000
     22      24.3541      0.00000
     23      24.4511      0.00000
     24      25.6682      0.00000
     25      25.6682      0.00000
     26      27.3326      0.00000
     27      27.8215      0.00000
     28      27.8495      0.00000
     29      27.8495      0.00000
     30      28.3683      0.00000
     31      28.3837      0.00000
     32      30.5281      0.00000
     33      31.3057      0.00000
     34      31.3057      0.00000
     35      33.4462      0.00000
     36      33.4462      0.00000
     37      34.0098      0.00000
     38      34.5893      0.00000
     39      34.5893      0.00000
     40      34.8430      0.00000
     41      35.0588      0.00000
     42      40.3740      0.00000
     43      41.0038      0.00000
     44      41.0038      0.00000
     45      41.0531      0.00000
     46      41.7805      0.00000
     47      42.6270      0.00000
     48      42.6270      0.00000
     49      42.9664      0.00000
     50      43.0419      0.00000
     51      44.1601      0.00000
     52      44.1601      0.00000
     53      45.1656      0.00000
     54      46.5692      0.00000
     55      47.3382      0.00000
     56      47.3382      0.00000
     57      48.2441      0.00000
     58      48.4424      0.00000
     59      48.6012      0.00000
     60      48.6012      0.00000
     61      50.1608      0.00000
     62      50.4496      0.00000
     63      50.4496      0.00000
     64      51.1989      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.2017      2.00000
      2       1.2707      2.00000
      3       4.1520      2.00000
      4       4.5932      2.00000
      5       5.6443      2.00000
      6       6.0798      2.00000
      7       8.8809      0.04905
      8      10.2817      0.00000
      9      12.8078      0.00000
     10      13.8679      0.00000
     11      14.5442      0.00000
     12      15.5291      0.00000
     13      15.5990      0.00000
     14      16.9740      0.00000
     15      18.2303      0.00000
     16      18.8969      0.00000
     17      19.4277      0.00000
     18      19.9597      0.00000
     19      20.0367      0.00000
     20      20.3219      0.00000
     21      23.8331      0.00000
     22      24.0942      0.00000
     23      24.7424      0.00000
     24      25.0642      0.00000
     25      25.8246      0.00000
     26      26.6405      0.00000
     27      27.4806      0.00000
     28      27.5882      0.00000
     29      28.7508      0.00000
     30      28.8192      0.00000
     31      29.1034      0.00000
     32      30.2011      0.00000
     33      30.2236      0.00000
     34      30.4351      0.00000
     35      31.1581      0.00000
     36      32.5154      0.00000
     37      32.7849      0.00000
     38      32.9681      0.00000
     39      33.7408      0.00000
     40      34.0818      0.00000
     41      36.6260      0.00000
     42      39.8332      0.00000
     43      40.7398      0.00000
     44      40.8230      0.00000
     45      41.7754      0.00000
     46      42.1019      0.00000
     47      42.4356      0.00000
     48      42.7595      0.00000
     49      43.6985      0.00000
     50      44.2365      0.00000
     51      44.4957      0.00000
     52      45.6458      0.00000
     53      45.6819      0.00000
     54      46.4033      0.00000
     55      46.9939      0.00000
     56      47.2704      0.00000
     57      48.3380      0.00000
     58      48.4476      0.00000
     59      48.9128      0.00000
     60      49.2455      0.00000
     61      50.7815      0.00000
     62      51.0074      0.00000
     63      51.1148      0.00000
     64      51.3882      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.8876      2.00000
      2       2.3473      2.00000
      3       2.5030      2.00000
      4       3.9301      2.00000
      5       5.2623      2.00000
      6       6.6672      2.00000
      7       6.8178      2.00000
      8       8.2291      1.88907
      9      13.8360      0.00000
     10      15.1412      0.00000
     11      15.2768      0.00000
     12      16.6083      0.00000
     13      16.6164      0.00000
     14      17.7799      0.00000
     15      18.1316      0.00000
     16      20.1361      0.00000
     17      20.2880      0.00000
     18      20.8572      0.00000
     19      21.7305      0.00000
     20      22.2558      0.00000
     21      22.2998      0.00000
     22      22.7776      0.00000
     23      23.9418      0.00000
     24      24.3358      0.00000
     25      25.0054      0.00000
     26      26.9683      0.00000
     27      27.2454      0.00000
     28      27.5677      0.00000
     29      27.7428      0.00000
     30      28.3805      0.00000
     31      29.0308      0.00000
     32      29.3867      0.00000
     33      29.5054      0.00000
     34      29.5521      0.00000
     35      30.1613      0.00000
     36      31.4956      0.00000
     37      32.2501      0.00000
     38      32.5634      0.00000
     39      33.5867      0.00000
     40      34.3379      0.00000
     41      38.7327      0.00000
     42      38.8303      0.00000
     43      39.3176      0.00000
     44      39.8765      0.00000
     45      42.1537      0.00000
     46      42.2697      0.00000
     47      42.6320      0.00000
     48      43.0394      0.00000
     49      43.5444      0.00000
     50      43.9201      0.00000
     51      44.2481      0.00000
     52      44.8366      0.00000
     53      45.9296      0.00000
     54      46.5005      0.00000
     55      46.7967      0.00000
     56      47.2324      0.00000
     57      47.4055      0.00000
     58      49.4187      0.00000
     59      49.5743      0.00000
     60      49.7311      0.00000
     61      50.8886      0.00000
     62      51.2767      0.00000
     63      51.3517      0.00000
     64      51.7820      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.8632      2.00000
      2       3.3038      2.00000
      3       3.3038      2.00000
      4       3.4542      2.00000
      5       4.7916      2.00000
      6       4.9403      2.00000
      7       4.9403      2.00000
      8       6.3554      2.00000
      9      17.3510      0.00000
     10      17.3510      0.00000
     11      17.9373      0.00000
     12      18.6238      0.00000
     13      18.6238      0.00000
     14      18.8562      0.00000
     15      19.3660      0.00000
     16      19.9567      0.00000
     17      20.3187      0.00000
     18      20.5443      0.00000
     19      20.7090      0.00000
     20      20.7090      0.00000
     21      21.7091      0.00000
     22      21.9859      0.00000
     23      22.6449      0.00000
     24      22.6449      0.00000
     25      23.8270      0.00000
     26      25.3055      0.00000
     27      25.5431      0.00000
     28      25.5502      0.00000
     29      25.5502      0.00000
     30      26.3437      0.00000
     31      26.3437      0.00000
     32      27.1456      0.00000
     33      31.7704      0.00000
     34      32.3173      0.00000
     35      32.6906      0.00000
     36      32.6906      0.00000
     37      33.2875      0.00000
     38      34.0764      0.00000
     39      34.0764      0.00000
     40      34.6987      0.00000
     41      39.6545      0.00000
     42      39.6545      0.00000
     43      39.6562      0.00000
     44      40.5586      0.00000
     45      41.3309      0.00000
     46      41.3341      0.00000
     47      41.3341      0.00000
     48      41.7610      0.00000
     49      42.2425      0.00000
     50      42.4181      0.00000
     51      42.4181      0.00000
     52      42.6330      0.00000
     53      48.1648      0.00000
     54      48.2258      0.00000
     55      48.3900      0.00000
     56      48.3900      0.00000
     57      49.3110      0.00000
     58      50.3593      0.00000
     59      50.6359      0.00000
     60      51.1660      0.00000
     61      51.1660      0.00000
     62      51.8041      0.00000
     63      51.8904      0.00000
     64      52.0127      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.1915      2.00000
      2       2.7041      2.00000
      3       5.0375      2.00000
      4       5.0375      2.00000
      5       8.1737      1.93473
      6       8.1737      1.93473
      7       9.7661      0.00001
      8       9.7661      0.00001
      9      11.8834      0.00000
     10      12.4070      0.00000
     11      12.9580      0.00000
     12      12.9580      0.00000
     13      14.3985      0.00000
     14      15.6390      0.00000
     15      16.5168      0.00000
     16      18.6189      0.00000
     17      19.1231      0.00000
     18      19.2203      0.00000
     19      19.2203      0.00000
     20      20.0877      0.00000
     21      22.6316      0.00000
     22      22.6316      0.00000
     23      22.8791      0.00000
     24      25.2694      0.00000
     25      26.0817      0.00000
     26      26.5898      0.00000
     27      27.7306      0.00000
     28      30.4495      0.00000
     29      30.8839      0.00000
     30      31.2400      0.00000
     31      31.6784      0.00000
     32      31.6784      0.00000
     33      33.6498      0.00000
     34      33.6498      0.00000
     35      33.7554      0.00000
     36      34.6060      0.00000
     37      34.6060      0.00000
     38      34.7924      0.00000
     39      35.2555      0.00000
     40      35.4659      0.00000
     41      38.7705      0.00000
     42      39.1283      0.00000
     43      39.1283      0.00000
     44      40.3248      0.00000
     45      42.0484      0.00000
     46      42.0484      0.00000
     47      42.5640      0.00000
     48      42.6447      0.00000
     49      43.0647      0.00000
     50      43.0647      0.00000
     51      43.8131      0.00000
     52      43.8131      0.00000
     53      43.8665      0.00000
     54      44.6316      0.00000
     55      45.4780      0.00000
     56      45.4780      0.00000
     57      46.4512      0.00000
     58      47.1765      0.00000
     59      47.4240      0.00000
     60      47.6356      0.00000
     61      47.6356      0.00000
     62      48.4074      0.00000
     63      49.5698      0.00000
     64      49.5698      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.0859      2.00000
      2       0.5548      2.00000
      3       6.0665      2.00000
      4       6.0665      2.00000
      5       7.6269      1.99972
      6       7.6269      1.99972
      7       9.2391      0.00140
      8       9.2391      0.00140
      9      11.0667      0.00000
     10      11.0667      0.00000
     11      12.9904      0.00000
     12      14.5182      0.00000
     13      15.3411      0.00000
     14      16.2018      0.00000
     15      16.7538      0.00000
     16      16.8281      0.00000
     17      18.1660      0.00000
     18      20.0769      0.00000
     19      20.7585      0.00000
     20      21.4262      0.00000
     21      23.1998      0.00000
     22      23.1998      0.00000
     23      26.1804      0.00000
     24      26.1804      0.00000
     25      27.5929      0.00000
     26      27.5929      0.00000
     27      27.8339      0.00000
     28      29.3429      0.00000
     29      29.3706      0.00000
     30      30.1608      0.00000
     31      30.1608      0.00000
     32      30.7355      0.00000
     33      31.9014      0.00000
     34      32.0432      0.00000
     35      33.4685      0.00000
     36      34.6678      0.00000
     37      34.7554      0.00000
     38      34.7554      0.00000
     39      35.0168      0.00000
     40      36.2950      0.00000
     41      37.7608      0.00000
     42      38.2902      0.00000
     43      38.2902      0.00000
     44      38.7918      0.00000
     45      39.0893      0.00000
     46      41.1158      0.00000
     47      42.1005      0.00000
     48      42.1005      0.00000
     49      42.4828      0.00000
     50      42.4828      0.00000
     51      42.5095      0.00000
     52      43.6498      0.00000
     53      43.6498      0.00000
     54      44.5675      0.00000
     55      44.6136      0.00000
     56      44.6136      0.00000
     57      46.7276      0.00000
     58      47.4725      0.00000
     59      47.4725      0.00000
     60      48.6198      0.00000
     61      48.6198      0.00000
     62      48.8438      0.00000
     63      50.8178      0.00000
     64      51.6450      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.5898      2.00000
      2       1.0447      2.00000
      3       3.7838      2.00000
      4       5.3442      2.00000
      5       6.5865      2.00000
      6       8.1180      1.96207
      7       9.7883      0.00001
      8      10.7578      0.00000
      9      11.2300      0.00000
     10      12.2959      0.00000
     11      12.6588      0.00000
     12      13.8497      0.00000
     13      14.0547      0.00000
     14      15.3445      0.00000
     15      16.8891      0.00000
     16      19.3393      0.00000
     17      20.7175      0.00000
     18      21.1746      0.00000
     19      21.1967      0.00000
     20      22.6179      0.00000
     21      23.6033      0.00000
     22      23.7661      0.00000
     23      24.8472      0.00000
     24      25.4525      0.00000
     25      26.1206      0.00000
     26      26.6195      0.00000
     27      27.7113      0.00000
     28      27.9135      0.00000
     29      28.7634      0.00000
     30      30.0922      0.00000
     31      30.1755      0.00000
     32      31.2606      0.00000
     33      31.5009      0.00000
     34      31.7916      0.00000
     35      31.8199      0.00000
     36      32.9240      0.00000
     37      33.1883      0.00000
     38      33.9227      0.00000
     39      34.8427      0.00000
     40      35.1507      0.00000
     41      35.4473      0.00000
     42      37.9863      0.00000
     43      38.7691      0.00000
     44      39.1208      0.00000
     45      39.1359      0.00000
     46      41.7332      0.00000
     47      41.8803      0.00000
     48      42.6568      0.00000
     49      42.7084      0.00000
     50      43.7050      0.00000
     51      43.8749      0.00000
     52      44.1437      0.00000
     53      44.6737      0.00000
     54      44.7999      0.00000
     55      45.8096      0.00000
     56      47.2523      0.00000
     57      47.5201      0.00000
     58      47.9109      0.00000
     59      48.7675      0.00000
     60      50.0193      0.00000
     61      50.0847      0.00000
     62      50.8843      0.00000
     63      51.1882      0.00000
     64      51.7102      0.00000

 k-point    14 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.7451      2.00000
      2       2.6691      2.00000
      3       2.6691      2.00000
      4       6.1618      2.00000
      5       6.9797      2.00000
      6       9.8384      0.00000
      7      10.3433      0.00000
      8      10.3433      0.00000
      9      11.3939      0.00000
     10      11.3939      0.00000
     11      14.0555      0.00000
     12      14.0555      0.00000
     13      14.5215      0.00000
     14      14.7863      0.00000
     15      16.5745      0.00000
     16      17.8924      0.00000
     17      18.9241      0.00000
     18      18.9241      0.00000
     19      21.7088      0.00000
     20      22.4829      0.00000
     21      22.7221      0.00000
     22      22.7221      0.00000
     23      24.0293      0.00000
     24      24.4281      0.00000
     25      24.7697      0.00000
     26      25.2756      0.00000
     27      27.3197      0.00000
     28      27.7771      0.00000
     29      27.7771      0.00000
     30      29.6938      0.00000
     31      31.9919      0.00000
     32      32.3593      0.00000
     33      32.3713      0.00000
     34      32.7003      0.00000
     35      33.3659      0.00000
     36      33.3659      0.00000
     37      34.7887      0.00000
     38      34.7887      0.00000
     39      37.1544      0.00000
     40      37.1544      0.00000
     41      37.7018      0.00000
     42      38.9724      0.00000
     43      39.1893      0.00000
     44      39.8758      0.00000
     45      41.0847      0.00000
     46      41.0847      0.00000
     47      41.9510      0.00000
     48      42.5062      0.00000
     49      42.5062      0.00000
     50      45.6312      0.00000
     51      45.6312      0.00000
     52      45.6666      0.00000
     53      46.1512      0.00000
     54      46.1512      0.00000
     55      46.2059      0.00000
     56      46.7229      0.00000
     57      47.4068      0.00000
     58      47.4068      0.00000
     59      48.3399      0.00000
     60      48.6027      0.00000
     61      48.6027      0.00000
     62      49.6521      0.00000
     63      49.6820      0.00000
     64      50.8606      0.00000

 k-point    15 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.7498      2.00000
      2       0.7287      2.00000
      3       3.6306      2.00000
      4       5.0528      2.00000
      5       7.1544      2.00000
      6       8.5377      0.87543
      7      10.7515      0.00000
      8      11.3108      0.00000
      9      11.8387      0.00000
     10      12.6975      0.00000
     11      12.7241      0.00000
     12      13.7367      0.00000
     13      14.6303      0.00000
     14      15.3255      0.00000
     15      16.1870      0.00000
     16      19.0470      0.00000
     17      19.4767      0.00000
     18      19.7978      0.00000
     19      21.0050      0.00000
     20      22.4447      0.00000
     21      23.4010      0.00000
     22      23.4543      0.00000
     23      24.2355      0.00000
     24      25.1187      0.00000
     25      26.0833      0.00000
     26      26.1212      0.00000
     27      26.2551      0.00000
     28      27.0309      0.00000
     29      27.2949      0.00000
     30      29.5705      0.00000
     31      29.8919      0.00000
     32      30.6187      0.00000
     33      30.7941      0.00000
     34      32.3304      0.00000
     35      33.0119      0.00000
     36      33.3767      0.00000
     37      33.4411      0.00000
     38      34.7980      0.00000
     39      35.9488      0.00000
     40      36.7535      0.00000
     41      36.8163      0.00000
     42      39.2217      0.00000
     43      40.2338      0.00000
     44      40.2871      0.00000
     45      40.6846      0.00000
     46      41.4980      0.00000
     47      41.5584      0.00000
     48      43.1498      0.00000
     49      43.1855      0.00000
     50      43.3966      0.00000
     51      44.4564      0.00000
     52      44.7532      0.00000
     53      45.7598      0.00000
     54      45.8364      0.00000
     55      46.7415      0.00000
     56      46.8817      0.00000
     57      48.6093      0.00000
     58      49.2342      0.00000
     59      49.5268      0.00000
     60      49.8097      0.00000
     61      49.9111      0.00000
     62      50.4188      0.00000
     63      50.8927      0.00000
     64      51.5004      0.00000

 k-point    16 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.0955      2.00000
      2       1.5329      2.00000
      3       4.2508      2.00000
      4       4.2508      2.00000
      5       5.8826      2.00000
      6       5.8826      2.00000
      7       8.5357      0.88524
      8      10.0868      0.00000
      9      12.8783      0.00000
     10      12.8783      0.00000
     11      14.5412      0.00000
     12      14.5412      0.00000
     13      16.2060      0.00000
     14      17.1428      0.00000
     15      17.6268      0.00000
     16      18.2456      0.00000
     17      19.4332      0.00000
     18      21.5166      0.00000
     19      21.5969      0.00000
     20      21.5969      0.00000
     21      23.9469      0.00000
     22      25.2318      0.00000
     23      25.4049      0.00000
     24      25.6429      0.00000
     25      25.6429      0.00000
     26      25.8990      0.00000
     27      26.5866      0.00000
     28      28.0188      0.00000
     29      28.6930      0.00000
     30      28.6930      0.00000
     31      28.9486      0.00000
     32      30.3572      0.00000
     33      30.3572      0.00000
     34      30.5452      0.00000
     35      31.4459      0.00000
     36      31.4459      0.00000
     37      31.8685      0.00000
     38      32.9749      0.00000
     39      32.9749      0.00000
     40      34.8676      0.00000
     41      37.1315      0.00000
     42      40.3019      0.00000
     43      40.3019      0.00000
     44      40.9880      0.00000
     45      40.9880      0.00000
     46      41.0053      0.00000
     47      41.3202      0.00000
     48      42.0688      0.00000
     49      44.0010      0.00000
     50      44.2031      0.00000
     51      44.7105      0.00000
     52      45.1122      0.00000
     53      45.2567      0.00000
     54      45.2567      0.00000
     55      46.9235      0.00000
     56      47.5095      0.00000
     57      47.6971      0.00000
     58      47.6971      0.00000
     59      48.3151      0.00000
     60      48.3318      0.00000
     61      49.3551      0.00000
     62      49.3551      0.00000
     63      51.8579      0.00000
     64      51.8579      0.00000

 k-point    17 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.2382      2.00000
      2       1.7058      2.00000
      3       1.7058      2.00000
      4       3.1566      2.00000
      5       8.0806      1.97376
      6       9.4718      0.00014
      7       9.4718      0.00014
      8      10.8617      0.00000
      9      11.7118      0.00000
     10      13.0796      0.00000
     11      13.0796      0.00000
     12      14.4623      0.00000
     13      15.9712      0.00000
     14      15.9712      0.00000
     15      16.5089      0.00000
     16      18.5571      0.00000
     17      19.0944      0.00000
     18      21.3046      0.00000
     19      21.7302      0.00000
     20      21.7302      0.00000
     21      23.2822      0.00000
     22      23.2822      0.00000
     23      23.5665      0.00000
     24      26.2433      0.00000
     25      26.2671      0.00000
     26      26.6460      0.00000
     27      26.6460      0.00000
     28      26.8221      0.00000
     29      28.5470      0.00000
     30      29.1578      0.00000
     31      29.1578      0.00000
     32      29.2309      0.00000
     33      29.7779      0.00000
     34      30.0021      0.00000
     35      31.7370      0.00000
     36      31.7370      0.00000
     37      34.2142      0.00000
     38      34.6947      0.00000
     39      34.8059      0.00000
     40      34.8059      0.00000
     41      38.3561      0.00000
     42      38.8811      0.00000
     43      38.8811      0.00000
     44      39.0409      0.00000
     45      41.1481      0.00000
     46      41.6678      0.00000
     47      41.6678      0.00000
     48      43.2100      0.00000
     49      43.2757      0.00000
     50      44.8803      0.00000
     51      45.6755      0.00000
     52      45.6755      0.00000
     53      46.6844      0.00000
     54      47.4875      0.00000
     55      47.4875      0.00000
     56      48.4175      0.00000
     57      48.5101      0.00000
     58      48.5101      0.00000
     59      48.6383      0.00000
     60      50.2487      0.00000
     61      50.8083      0.00000
     62      50.8083      0.00000
     63      51.5933      0.00000
     64      52.2383      0.00000

 k-point    18 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.7823      2.00000
      2       2.2434      2.00000
      3       2.2434      2.00000
      4       3.6813      2.00000
      5       5.6084      2.00000
      6       7.0171      2.00000
      7       7.0171      2.00000
      8       8.4265      1.40563
      9      15.0999      0.00000
     10      16.1697      0.00000
     11      16.1697      0.00000
     12      16.6736      0.00000
     13      16.6736      0.00000
     14      16.9846      0.00000
     15      17.6953      0.00000
     16      19.0496      0.00000
     17      19.5735      0.00000
     18      21.0403      0.00000
     19      21.0403      0.00000
     20      21.2774      0.00000
     21      21.6429      0.00000
     22      22.2078      0.00000
     23      22.2078      0.00000
     24      23.9077      0.00000
     25      24.4200      0.00000
     26      26.8050      0.00000
     27      27.0647      0.00000
     28      27.0647      0.00000
     29      29.2727      0.00000
     30      29.6317      0.00000
     31      29.6317      0.00000
     32      29.9702      0.00000
     33      30.7381      0.00000
     34      30.7381      0.00000
     35      30.8504      0.00000
     36      31.7281      0.00000
     37      31.8317      0.00000
     38      32.2922      0.00000
     39      33.3212      0.00000
     40      33.3212      0.00000
     41      38.7754      0.00000
     42      38.8139      0.00000
     43      39.3379      0.00000
     44      39.3379      0.00000
     45      41.1598      0.00000
     46      41.7421      0.00000
     47      41.7421      0.00000
     48      44.0365      0.00000
     49      44.4664      0.00000
     50      44.8592      0.00000
     51      44.8592      0.00000
     52      45.8337      0.00000
     53      47.0164      0.00000
     54      47.5387      0.00000
     55      49.0683      0.00000
     56      49.0683      0.00000
     57      49.2518      0.00000
     58      49.4986      0.00000
     59      49.4986      0.00000
     60      50.2122      0.00000
     61      50.8956      0.00000
     62      51.0921      0.00000
     63      51.0921      0.00000
     64      51.5048      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.427  14.360  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.360  24.473  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.991  -0.000   0.000   5.734  -0.000   0.000
 -0.000  -0.000  -0.000   1.991   0.000  -0.000   5.734   0.000
 -0.000   0.000   0.000   0.000   1.991   0.000   0.000   5.734
 -0.000  -0.000   5.734  -0.000   0.000  16.434  -0.000   0.000
 -0.000  -0.000  -0.000   5.734   0.000  -0.000  16.435   0.000
 -0.000   0.000   0.000   0.000   5.734   0.000   0.000  16.435
 total augmentation occupancy for first ion, spin component:           1
  3.601  -0.932  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.932   0.307   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   1.200   0.000   0.000  -0.078   0.000  -0.000
  0.000   0.000   0.000   1.168  -0.000   0.000  -0.077   0.000
  0.000   0.000  -0.000  -0.000   1.168   0.000   0.000  -0.077
  0.000   0.000  -0.078  -0.000  -0.000   0.006   0.000  -0.000
 -0.000  -0.000   0.000  -0.077  -0.000   0.000   0.006   0.000
  0.000  -0.000  -0.000   0.000  -0.077   0.000   0.000   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0113: real time    0.0149
    FORLOC:  cpu time    0.0013: real time    0.0014
    FORNL :  cpu time    0.0065: real time    0.0066
    STRESS:  cpu time    0.0830: real time    0.0842
    FORCOR:  cpu time    0.0436: real time    0.0552
    FORHAR:  cpu time    0.0131: real time    0.0161
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.85810    -0.85810    -0.85810
  Ewald     -99.88312   -99.47395   -99.88312    -0.00000     0.00000    -0.00000
  Hartree     0.17274     0.10580     0.17274    -0.00000    -0.00000    -0.00000
  E(xc)     -34.81598   -34.90135   -34.81598     0.00000     0.00000     0.00000
  Local       2.47204     1.82671     2.47204     0.00000     0.00000     0.00000
  n-local    75.40430    77.44438    77.35652     0.58380     1.22960     0.68439
  augment    -4.00321    -4.05037    -4.00321     0.00000    -0.00000    -0.00000
  Kinetic    60.01982    61.99149    64.45154     0.19880    -6.86682    -1.64996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.70047     2.08461     1.70047    -0.00000    -0.00000     0.00000
  in kB      43.50209    53.32935    43.50209    -0.00000    -0.00000     0.00000
  external pressure =       46.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       62.63
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  3.837707267  0.000000000     0.000000000  0.260572245  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  3.837707267  4.039691860     0.247543633  0.260572245  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.238E-15 0.903E-16 0.120E-15   -.149E-14 -.176E-15 -.514E-15   -.149E-26 -.442E-25 0.117E-26   -.459E-15 -.747E-17 0.984E-16
   -.669E-15 -.223E-14 -.491E-14   -.154E-14 0.622E-15 0.403E-15   0.124E-26 -.497E-27 0.152E-27   -.475E-15 0.156E-17 -.947E-16
   -.642E-14 0.619E-15 -.239E-13   0.148E-14 -.794E-15 0.339E-15   0.516E-27 -.167E-25 0.226E-26   0.428E-15 -.102E-16 -.105E-15
   -.609E-14 0.373E-14 0.140E-13   0.144E-14 0.384E-17 -.314E-15   0.959E-27 -.241E-25 0.437E-26   0.446E-15 0.120E-16 0.974E-16
 -----------------------------------------------------------------------------------------------
   -.134E-13 0.221E-14 -.147E-13   -.103E-15 -.345E-15 -.865E-16   0.122E-26 -.855E-25 0.796E-26   -.607E-16 -.415E-17 -.368E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
      0.00000      1.91885      2.01985        -0.000000     -0.000000     -0.000000
      2.01985      0.00000      2.01985         0.000000      0.000000      0.000000
      2.01985      1.91885      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94309890 eV

  energy  without entropy=      -14.90419924  energy(sigma->0) =      -14.92364907
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1125871E-02 0.113E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.9823919E+01-0.982E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0637


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/  7
  Displacement:        2/  2
  Total:               4/ 14
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     1.0500000000
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2416764535)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.0198459302,   2.1208382267)
 A2 = (   0.0000000000,   2.0198459302,   2.1208382267)
 A3 = (  -2.0198459302,   0.0000000000,  -2.1208382267)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.4849242405
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.0198459302,   2.1208382267)
 A2 = (   0.0000000000,   2.0198459302,   2.1208382267)
 A3 = (  -2.0198459302,   0.0000000000,  -2.1208382267)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     16.000000
  0.416667  0.083333  0.083333     16.000000
  0.250000  0.250000  0.083333      8.000000
  0.416667  0.250000  0.083333     16.000000
  0.416667  0.416667  0.083333      8.000000
  0.083333  0.083333  0.250000      8.000000
  0.250000  0.083333  0.250000     16.000000
  0.416667  0.083333  0.250000     16.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     16.000000
  0.416667  0.416667  0.250000      8.000000
  0.083333  0.083333  0.416667      8.000000
  0.250000  0.083333  0.416667     16.000000
  0.416667  0.083333  0.416667     16.000000
  0.250000  0.250000  0.416667      8.000000
  0.416667  0.250000  0.416667     16.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.019646      8.000000
  0.061886  0.020629  0.019646     16.000000
  0.103143  0.020629  0.019646     16.000000
  0.061886  0.061886  0.019646      8.000000
  0.103143  0.061886  0.019646     16.000000
  0.103143  0.103143  0.019646      8.000000
  0.020629  0.020629  0.058939      8.000000
  0.061886  0.020629  0.058939     16.000000
  0.103143  0.020629  0.058939     16.000000
  0.061886  0.061886  0.058939      8.000000
  0.103143  0.061886  0.058939     16.000000
  0.103143  0.103143  0.058939      8.000000
  0.020629  0.020629  0.098232      8.000000
  0.061886  0.020629  0.098232     16.000000
  0.103143  0.020629  0.098232     16.000000
  0.061886  0.061886  0.098232      8.000000
  0.103143  0.061886  0.098232     16.000000
  0.103143  0.103143  0.098232      8.000000
 
    WAVPRE:  cpu time    0.0537: real time    0.0904
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0024: real time    0.0025
    ORTHCH:  cpu time    0.2650: real time    0.3261
     LOOP+:  cpu time   27.4500: real time   30.4271


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0632
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    6.3988: real time    7.0464
       DOS:  cpu time    0.0037: real time    0.0040
    CHARGE:  cpu time    0.0111: real time    0.0132
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    6.4659: real time    7.1315

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.1661062E-01  (-0.2327824E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1626258 magnetization 

 Broyden mixing:
  rms(total) = 0.90885E-01    rms(broyden)= 0.90885E-01
  rms(prec ) = 0.17955E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.43791399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.75082341
  PAW double counting   =       617.03961872     -489.30900488
  entropy T*S    EENTRO =        -0.05348990
  eigenvalues    EBANDS =        38.59049479
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95970914 eV

  energy without entropy =      -14.90621924  energy(sigma->0) =      -14.93296419


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0936
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    3.4853: real time    3.9348
       DOS:  cpu time    0.0035: real time    0.0038
    CHARGE:  cpu time    0.0112: real time    0.0135
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    4.0504

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.9445764E-02  (-0.5360035E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1612286 magnetization 

 Broyden mixing:
  rms(total) = 0.51295E-01    rms(broyden)= 0.51295E-01
  rms(prec ) = 0.10938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1660
  2.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.41597992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.80862500
  PAW double counting   =       564.08213292     -436.32797734
  entropy T*S    EENTRO =        -0.05355980
  eigenvalues    EBANDS =        38.61233623
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95026337 eV

  energy without entropy =      -14.89670357  energy(sigma->0) =      -14.92348347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0960
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    5.4769: real time    6.0501
       DOS:  cpu time    0.0035: real time    0.0037
    CHARGE:  cpu time    0.0113: real time    0.0134
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    5.5764: real time    6.1683

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.6055698E-02  (-0.2989984E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1593911 magnetization 

 Broyden mixing:
  rms(total) = 0.11572E-01    rms(broyden)= 0.11572E-01
  rms(prec ) = 0.13120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3534
  2.1639  2.5428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40643172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.89236621
  PAW double counting   =       501.42291597     -373.63165170
  entropy T*S    EENTRO =        -0.05366728
  eigenvalues    EBANDS =        38.65558374
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94420767 eV

  energy without entropy =      -14.89054039  energy(sigma->0) =      -14.91737403


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2848: real time    0.3037
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    3.5256: real time    3.9640
       DOS:  cpu time    0.0035: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8156: real time    4.2732

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.9773132E-05  (-0.2169495E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1593911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.77637473
  Ewald energy   TEWEN  =      -289.41604399
  -Hartree energ DENC   =        -0.40492667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.90061532
  PAW double counting   =       515.30527636     -387.51034354
  entropy T*S    EENTRO =        -0.05367148
  eigenvalues    EBANDS =        38.65865368
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94421745 eV

  energy without entropy =      -14.89054597  energy(sigma->0) =      -14.91738171


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -73.1788       2 -73.1788       3 -73.1788       4 -73.1788
 
 
 
 E-fermi :   7.4858     XC(G=0): -10.0250     alpha+bet :-14.1843


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -3.1138      2.00000
      2       3.5388      2.00000
      3       4.1727      2.00000
      4       4.1728      2.00000
      5       6.3450      1.99998
      6       7.3446      1.60814
      7       7.3447      1.60808
      8      10.5308      0.00000
      9      10.5308      0.00000
     10      11.1408      0.00000
     11      12.7541      0.00000
     12      12.7541      0.00000
     13      13.6334      0.00000
     14      14.0311      0.00000
     15      14.0311      0.00000
     16      14.7030      0.00000
     17      17.0207      0.00000
     18      17.0207      0.00000
     19      17.2519      0.00000
     20      17.9788      0.00000
     21      19.0858      0.00000
     22      19.4390      0.00000
     23      21.7729      0.00000
     24      21.9064      0.00000
     25      21.9508      0.00000
     26      24.4039      0.00000
     27      25.4053      0.00000
     28      26.3739      0.00000
     29      28.7170      0.00000
     30      30.6694      0.00000
     31      30.6695      0.00000
     32      30.8043      0.00000
     33      31.4482      0.00000
     34      32.0115      0.00000
     35      32.0115      0.00000
     36      32.9684      0.00000
     37      33.2098      0.00000
     38      33.2362      0.00000
     39      33.7295      0.00000
     40      33.7295      0.00000
     41      33.9102      0.00000
     42      37.9382      0.00000
     43      37.9383      0.00000
     44      38.1834      0.00000
     45      38.4648      0.00000
     46      38.4648      0.00000
     47      40.2352      0.00000
     48      40.3184      0.00000
     49      40.5468      0.00000
     50      40.5877      0.00000
     51      40.5877      0.00000
     52      41.3122      0.00000
     53      41.3663      0.00000
     54      41.3663      0.00000
     55      42.1786      0.00000
     56      42.9140      0.00000
     57      43.1103      0.00000
     58      43.1103      0.00000
     59      44.4224      0.00000
     60      44.4224      0.00000
     61      44.8391      0.00000
     62      45.4826      0.00000
     63      46.0316      0.00000
     64      46.0316      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.6113      2.00000
      2       1.8293      2.00000
      3       4.0165      2.00000
      4       4.6469      2.00000
      5       6.8211      1.99741
      6       7.7904      0.09081
      7       8.3109      0.00052
      8       8.8897      0.00000
      9      10.5427      0.00000
     10      11.0125      0.00000
     11      11.0304      0.00000
     12      12.0297      0.00000
     13      13.1880      0.00000
     14      14.5084      0.00000
     15      15.0990      0.00000
     16      16.9092      0.00000
     17      17.0780      0.00000
     18      17.4547      0.00000
     19      17.4603      0.00000
     20      18.5239      0.00000
     21      19.7942      0.00000
     22      20.7302      0.00000
     23      20.7617      0.00000
     24      22.5412      0.00000
     25      23.6902      0.00000
     26      24.3196      0.00000
     27      25.6617      0.00000
     28      28.1531      0.00000
     29      28.5864      0.00000
     30      28.7820      0.00000
     31      28.8624      0.00000
     32      29.0261      0.00000
     33      30.4506      0.00000
     34      30.8887      0.00000
     35      31.2276      0.00000
     36      31.7883      0.00000
     37      31.8568      0.00000
     38      32.8442      0.00000
     39      32.9176      0.00000
     40      34.2536      0.00000
     41      35.9634      0.00000
     42      36.6118      0.00000
     43      36.6287      0.00000
     44      36.6686      0.00000
     45      38.3813      0.00000
     46      38.5769      0.00000
     47      39.6895      0.00000
     48      40.1720      0.00000
     49      40.2400      0.00000
     50      40.3552      0.00000
     51      40.3882      0.00000
     52      41.1828      0.00000
     53      41.5081      0.00000
     54      41.8258      0.00000
     55      42.3878      0.00000
     56      42.4027      0.00000
     57      43.0115      0.00000
     58      43.1789      0.00000
     59      43.4527      0.00000
     60      43.6512      0.00000
     61      44.6034      0.00000
     62      45.4545      0.00000
     63      45.7184      0.00000
     64      47.3924      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.6113      2.00000
      2      -0.1246      2.00000
      3       4.9676      2.00000
      4       5.5878      2.00000
      5       6.3949      1.99996
      6       6.9958      1.98522
      7       7.7951      0.08685
      8       8.7126      0.00001
      9       9.3062      0.00000
     10      10.2352      0.00000
     11      11.9118      0.00000
     12      13.2907      0.00000
     13      14.0554      0.00000
     14      14.2517      0.00000
     15      15.3564      0.00000
     16      15.4550      0.00000
     17      16.8295      0.00000
     18      18.2597      0.00000
     19      18.3115      0.00000
     20      19.5288      0.00000
     21      20.5153      0.00000
     22      21.0431      0.00000
     23      23.0745      0.00000
     24      23.7691      0.00000
     25      24.7484      0.00000
     26      25.0889      0.00000
     27      25.6554      0.00000
     28      26.7563      0.00000
     29      27.0281      0.00000
     30      27.0624      0.00000
     31      27.7321      0.00000
     32      28.1344      0.00000
     33      29.3820      0.00000
     34      30.1929      0.00000
     35      30.8045      0.00000
     36      31.9035      0.00000
     37      32.2138      0.00000
     38      32.6661      0.00000
     39      32.6661      0.00000
     40      33.6340      0.00000
     41      35.4781      0.00000
     42      36.0296      0.00000
     43      36.1040      0.00000
     44      36.1674      0.00000
     45      36.6529      0.00000
     46      38.5778      0.00000
     47      38.6386      0.00000
     48      38.9955      0.00000
     49      39.2765      0.00000
     50      39.8919      0.00000
     51      39.9092      0.00000
     52      40.3857      0.00000
     53      40.8686      0.00000
     54      41.2517      0.00000
     55      42.0962      0.00000
     56      42.5090      0.00000
     57      43.0941      0.00000
     58      44.0180      0.00000
     59      44.2523      0.00000
     60      45.4592      0.00000
     61      45.8576      0.00000
     62      46.5001      0.00000
     63      46.5944      0.00000
     64      47.9155      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.1105      2.00000
      2       2.3150      2.00000
      3       2.3150      2.00000
      4       4.4923      2.00000
      5       6.5971      1.99972
      6       7.3400      1.62254
      7       8.7355      0.00001
      8       8.7355      0.00001
      9      10.9914      0.00000
     10      10.9914      0.00000
     11      11.5325      0.00000
     12      11.5325      0.00000
     13      12.9076      0.00000
     14      14.4995      0.00000
     15      15.4476      0.00000
     16      16.0383      0.00000
     17      17.3634      0.00000
     18      17.3634      0.00000
     19      20.2074      0.00000
     20      20.2074      0.00000
     21      20.3151      0.00000
     22      21.9969      0.00000
     23      22.6105      0.00000
     24      23.1731      0.00000
     25      23.2316      0.00000
     26      23.5191      0.00000
     27      25.0660      0.00000
     28      26.8076      0.00000
     29      26.8076      0.00000
     30      27.6301      0.00000
     31      28.0313      0.00000
     32      29.9104      0.00000
     33      30.1195      0.00000
     34      30.1195      0.00000
     35      30.2017      0.00000
     36      30.2809      0.00000
     37      32.3821      0.00000
     38      32.3821      0.00000
     39      33.1191      0.00000
     40      33.8493      0.00000
     41      33.8493      0.00000
     42      33.8819      0.00000
     43      36.6103      0.00000
     44      37.3692      0.00000
     45      37.7144      0.00000
     46      37.7144      0.00000
     47      38.9606      0.00000
     48      38.9607      0.00000
     49      39.5959      0.00000
     50      40.3371      0.00000
     51      40.3371      0.00000
     52      40.6762      0.00000
     53      41.3742      0.00000
     54      43.1291      0.00000
     55      43.1292      0.00000
     56      44.2170      0.00000
     57      44.2170      0.00000
     58      44.4111      0.00000
     59      44.6839      0.00000
     60      45.4530      0.00000
     61      46.2617      0.00000
     62      46.2617      0.00000
     63      46.5442      0.00000
     64      47.9861      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.1140      2.00000
      2       0.3678      2.00000
      3       3.2817      2.00000
      4       4.7140      2.00000
      5       5.4546      2.00000
      6       6.8669      1.99591
      7       8.2678      0.00080
      8       9.6618      0.00000
      9       9.6748      0.00000
     10      11.0710      0.00000
     11      11.9907      0.00000
     12      12.3742      0.00000
     13      13.3282      0.00000
     14      13.7217      0.00000
     15      14.7178      0.00000
     16      18.2551      0.00000
     17      18.6504      0.00000
     18      19.0127      0.00000
     19      19.5184      0.00000
     20      20.9317      0.00000
     21      21.0036      0.00000
     22      22.0965      0.00000
     23      22.7757      0.00000
     24      23.7092      0.00000
     25      23.7777      0.00000
     26      24.7746      0.00000
     27      25.0811      0.00000
     28      25.1912      0.00000
     29      26.5269      0.00000
     30      27.2786      0.00000
     31      27.3704      0.00000
     32      28.1266      0.00000
     33      28.7528      0.00000
     34      29.5708      0.00000
     35      30.2131      0.00000
     36      30.2179      0.00000
     37      30.7788      0.00000
     38      31.0768      0.00000
     39      32.1817      0.00000
     40      32.7186      0.00000
     41      32.7286      0.00000
     42      34.4157      0.00000
     43      35.9292      0.00000
     44      36.3427      0.00000
     45      36.7502      0.00000
     46      38.3514      0.00000
     47      39.0694      0.00000
     48      39.1740      0.00000
     49      39.5497      0.00000
     50      40.5968      0.00000
     51      40.6847      0.00000
     52      41.3221      0.00000
     53      41.8188      0.00000
     54      41.9540      0.00000
     55      43.0054      0.00000
     56      44.2430      0.00000
     57      44.4409      0.00000
     58      44.7292      0.00000
     59      44.9645      0.00000
     60      46.6170      0.00000
     61      46.6236      0.00000
     62      47.2590      0.00000
     63      47.8486      0.00000
     64      48.4956      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.1241      2.00000
      2       1.3480      2.00000
      3       1.3480      2.00000
      4       2.8055      2.00000
      5       6.3964      1.99996
      6       7.8100      0.07528
      7       7.8100      0.07528
      8       9.2101      0.00000
      9       9.2168      0.00000
     10      10.5989      0.00000
     11      10.5989      0.00000
     12      11.9701      0.00000
     13      15.5793      0.00000
     14      15.5793      0.00000
     15      16.2329      0.00000
     16      17.9660      0.00000
     17      18.8125      0.00000
     18      20.5943      0.00000
     19      21.1427      0.00000
     20      21.1427      0.00000
     21      21.8002      0.00000
     22      21.8002      0.00000
     23      22.1705      0.00000
     24      24.2044      0.00000
     25      24.2044      0.00000
     26      24.3029      0.00000
     27      24.5647      0.00000
     28      24.7554      0.00000
     29      26.7047      0.00000
     30      27.0114      0.00000
     31      27.0626      0.00000
     32      27.2910      0.00000
     33      27.2910      0.00000
     34      28.8299      0.00000
     35      29.3674      0.00000
     36      29.3674      0.00000
     37      29.3826      0.00000
     38      30.5502      0.00000
     39      30.6191      0.00000
     40      30.6191      0.00000
     41      33.1669      0.00000
     42      34.4032      0.00000
     43      34.4032      0.00000
     44      34.5010      0.00000
     45      37.7211      0.00000
     46      38.1069      0.00000
     47      38.1069      0.00000
     48      39.1869      0.00000
     49      40.6568      0.00000
     50      41.6420      0.00000
     51      42.1982      0.00000
     52      42.1982      0.00000
     53      43.2974      0.00000
     54      44.0920      0.00000
     55      44.0920      0.00000
     56      44.4328      0.00000
     57      44.4328      0.00000
     58      44.4864      0.00000
     59      45.2422      0.00000
     60      47.1543      0.00000
     61      47.3674      0.00000
     62      47.9312      0.00000
     63      47.9313      0.00000
     64      48.4143      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.6575      2.00000
      2       2.3557      2.00000
      3       2.7546      2.00000
      4       2.7546      2.00000
      5       6.6613      1.99947
      6       6.6613      1.99947
      7       7.0474      1.97538
      8      10.2509      0.00000
      9      10.8691      0.00000
     10      11.4606      0.00000
     11      11.4606      0.00000
     12      13.9490      0.00000
     13      13.9490      0.00000
     14      14.8914      0.00000
     15      15.8608      0.00000
     16      15.8608      0.00000
     17      16.4511      0.00000
     18      17.7440      0.00000
     19      18.4150      0.00000
     20      20.8673      0.00000
     21      21.4716      0.00000
     22      22.5889      0.00000
     23      22.7067      0.00000
     24      22.7067      0.00000
     25      23.8364      0.00000
     26      25.1635      0.00000
     27      25.1635      0.00000
     28      25.6781      0.00000
     29      25.9690      0.00000
     30      26.0659      0.00000
     31      26.1609      0.00000
     32      28.5094      0.00000
     33      28.5094      0.00000
     34      28.5699      0.00000
     35      30.6528      0.00000
     36      31.4378      0.00000
     37      31.8682      0.00000
     38      31.8682      0.00000
     39      32.0044      0.00000
     40      32.2591      0.00000
     41      32.2591      0.00000
     42      37.1541      0.00000
     43      38.1509      0.00000
     44      38.1509      0.00000
     45      38.2044      0.00000
     46      38.2627      0.00000
     47      38.7451      0.00000
     48      39.8691      0.00000
     49      39.8919      0.00000
     50      39.8919      0.00000
     51      41.1208      0.00000
     52      41.3287      0.00000
     53      41.3287      0.00000
     54      43.4825      0.00000
     55      43.4825      0.00000
     56      44.6345      0.00000
     57      44.7665      0.00000
     58      44.9299      0.00000
     59      45.2321      0.00000
     60      45.2321      0.00000
     61      46.1883      0.00000
     62      46.3366      0.00000
     63      47.5687      0.00000
     64      47.7780      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.6639      2.00000
      2       0.8135      2.00000
      3       3.3225      2.00000
      4       3.7166      2.00000
      5       4.7711      2.00000
      6       5.1609      2.00000
      7       7.6076      0.45675
      8       9.0165      0.00000
      9      11.1704      0.00000
     10      12.2987      0.00000
     11      12.6173      0.00000
     12      13.7375      0.00000
     13      14.8179      0.00000
     14      15.1000      0.00000
     15      16.1203      0.00000
     16      16.7637      0.00000
     17      17.9635      0.00000
     18      18.9375      0.00000
     19      19.0676      0.00000
     20      19.3722      0.00000
     21      22.0527      0.00000
     22      22.9057      0.00000
     23      23.0460      0.00000
     24      23.0593      0.00000
     25      23.4496      0.00000
     26      23.7863      0.00000
     27      24.7729      0.00000
     28      25.6239      0.00000
     29      26.2757      0.00000
     30      26.6834      0.00000
     31      26.8329      0.00000
     32      27.5886      0.00000
     33      27.8298      0.00000
     34      28.0674      0.00000
     35      29.1687      0.00000
     36      29.5236      0.00000
     37      30.1259      0.00000
     38      30.2445      0.00000
     39      30.7506      0.00000
     40      31.9976      0.00000
     41      34.1278      0.00000
     42      37.3629      0.00000
     43      37.4358      0.00000
     44      37.5351      0.00000
     45      38.1287      0.00000
     46      38.4734      0.00000
     47      38.6524      0.00000
     48      39.0072      0.00000
     49      40.1426      0.00000
     50      40.9582      0.00000
     51      41.3492      0.00000
     52      41.9143      0.00000
     53      42.2416      0.00000
     54      42.5217      0.00000
     55      43.8191      0.00000
     56      43.9202      0.00000
     57      44.1529      0.00000
     58      44.4214      0.00000
     59      45.3366      0.00000
     60      45.4274      0.00000
     61      46.4725      0.00000
     62      47.0705      0.00000
     63      48.3090      0.00000
     64      48.4909      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.3231      2.00000
      2       1.7909      2.00000
      3       1.7909      2.00000
      4       3.2429      2.00000
      5       4.2921      2.00000
      6       5.7231      2.00000
      7       5.7231      2.00000
      8       7.1458      1.93545
      9      12.0910      0.00000
     10      13.4248      0.00000
     11      13.4248      0.00000
     12      14.7432      0.00000
     13      15.9675      0.00000
     14      15.9675      0.00000
     15      16.6266      0.00000
     16      18.3009      0.00000
     17      19.1888      0.00000
     18      19.8353      0.00000
     19      19.8353      0.00000
     20      20.2254      0.00000
     21      20.4690      0.00000
     22      21.3531      0.00000
     23      21.3531      0.00000
     24      22.7936      0.00000
     25      22.8337      0.00000
     26      24.6468      0.00000
     27      24.8899      0.00000
     28      24.8899      0.00000
     29      25.1938      0.00000
     30      26.3108      0.00000
     31      26.3108      0.00000
     32      26.8712      0.00000
     33      27.2233      0.00000
     34      27.3056      0.00000
     35      27.3056      0.00000
     36      29.5450      0.00000
     37      29.7073      0.00000
     38      29.8856      0.00000
     39      31.5442      0.00000
     40      31.5442      0.00000
     41      35.6915      0.00000
     42      35.7947      0.00000
     43      36.6200      0.00000
     44      36.6200      0.00000
     45      39.4114      0.00000
     46      39.4317      0.00000
     47      39.4317      0.00000
     48      39.6629      0.00000
     49      40.1161      0.00000
     50      40.1161      0.00000
     51      40.8372      0.00000
     52      41.6177      0.00000
     53      41.8657      0.00000
     54      42.6272      0.00000
     55      42.6272      0.00000
     56      43.1087      0.00000
     57      43.7846      0.00000
     58      46.5207      0.00000
     59      46.5207      0.00000
     60      47.4952      0.00000
     61      47.6982      0.00000
     62      47.7874      0.00000
     63      47.7874      0.00000
     64      47.7952      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.2137      2.00000
      2       2.5393      2.00000
      3       2.6726      2.00000
      4       2.6726      2.00000
      5       3.9915      2.00000
      6       3.9915      2.00000
      7       4.1236      2.00000
      8       5.4269      2.00000
      9      15.3344      0.00000
     10      16.3637      0.00000
     11      16.3637      0.00000
     12      16.6804      0.00000
     13      16.6804      0.00000
     14      17.4142      0.00000
     15      17.5383      0.00000
     16      18.5291      0.00000
     17      18.5291      0.00000
     18      18.5881      0.00000
     19      18.6627      0.00000
     20      18.7131      0.00000
     21      20.0364      0.00000
     22      20.2094      0.00000
     23      20.2094      0.00000
     24      21.2132      0.00000
     25      21.7768      0.00000
     26      22.9968      0.00000
     27      23.3360      0.00000
     28      23.5248      0.00000
     29      23.5248      0.00000
     30      24.1927      0.00000
     31      24.5325      0.00000
     32      24.5325      0.00000
     33      29.6632      0.00000
     34      29.6632      0.00000
     35      29.9556      0.00000
     36      30.6009      0.00000
     37      30.7186      0.00000
     38      31.2909      0.00000
     39      31.9218      0.00000
     40      31.9218      0.00000
     41      36.6793      0.00000
     42      37.2068      0.00000
     43      37.2371      0.00000
     44      37.2371      0.00000
     45      37.3037      0.00000
     46      38.1060      0.00000
     47      38.1060      0.00000
     48      38.5180      0.00000
     49      39.1957      0.00000
     50      39.1957      0.00000
     51      39.3517      0.00000
     52      39.6014      0.00000
     53      44.3133      0.00000
     54      44.6543      0.00000
     55      44.6543      0.00000
     56      44.8595      0.00000
     57      46.2569      0.00000
     58      46.7999      0.00000
     59      47.1849      0.00000
     60      47.1849      0.00000
     61      48.2476      0.00000
     62      48.4581      0.00000
     63      48.6304      0.00000
     64      48.6304      0.00000

 k-point    11 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.6577      2.00000
      2       1.3822      2.00000
      3       4.6034      2.00000
      4       4.6034      2.00000
      5       7.7594      0.12176
      6       7.7595      0.12173
      7       8.4784      0.00010
      8       8.4785      0.00010
      9       9.3015      0.00000
     10      11.5629      0.00000
     11      11.5846      0.00000
     12      11.5847      0.00000
     13      14.0240      0.00000
     14      15.1291      0.00000
     15      15.2855      0.00000
     16      16.2663      0.00000
     17      16.2663      0.00000
     18      17.5375      0.00000
     19      18.3696      0.00000
     20      18.6291      0.00000
     21      19.5282      0.00000
     22      19.5282      0.00000
     23      20.1665      0.00000
     24      21.5234      0.00000
     25      23.3225      0.00000
     26      24.4276      0.00000
     27      26.8698      0.00000
     28      27.1807      0.00000
     29      27.1807      0.00000
     30      27.8502      0.00000
     31      29.4532      0.00000
     32      29.6320      0.00000
     33      29.6320      0.00000
     34      29.9145      0.00000
     35      31.5146      0.00000
     36      32.6973      0.00000
     37      33.7413      0.00000
     38      33.7413      0.00000
     39      33.9765      0.00000
     40      34.3829      0.00000
     41      34.9591      0.00000
     42      35.4090      0.00000
     43      37.6552      0.00000
     44      37.6552      0.00000
     45      38.8779      0.00000
     46      39.5517      0.00000
     47      39.9920      0.00000
     48      39.9920      0.00000
     49      40.7962      0.00000
     50      40.9153      0.00000
     51      41.4634      0.00000
     52      41.4634      0.00000
     53      41.6165      0.00000
     54      41.8043      0.00000
     55      42.6013      0.00000
     56      42.6014      0.00000
     57      43.2067      0.00000
     58      43.2067      0.00000
     59      43.2961      0.00000
     60      44.1560      0.00000
     61      44.1560      0.00000
     62      45.2729      0.00000
     63      46.6389      0.00000
     64      46.6389      0.00000

 k-point    12 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.1567      2.00000
      2       1.8697      2.00000
      3       2.2703      2.00000
      4       5.0739      2.00000
      5       6.1846      2.00000
      6       8.2797      0.00071
      7       8.9144      0.00000
      8       9.2791      0.00000
      9       9.7975      0.00000
     10      10.9761      0.00000
     11      12.0573      0.00000
     12      12.4453      0.00000
     13      13.0777      0.00000
     14      13.5126      0.00000
     15      15.3933      0.00000
     16      16.0018      0.00000
     17      16.7232      0.00000
     18      17.8590      0.00000
     19      19.8672      0.00000
     20      19.9337      0.00000
     21      20.6011      0.00000
     22      21.0899      0.00000
     23      22.3501      0.00000
     24      22.5322      0.00000
     25      22.9513      0.00000
     26      23.5028      0.00000
     27      25.1428      0.00000
     28      25.1474      0.00000
     29      26.7543      0.00000
     30      27.2475      0.00000
     31      29.2034      0.00000
     32      29.3120      0.00000
     33      30.3762      0.00000
     34      30.5265      0.00000
     35      30.6045      0.00000
     36      30.9600      0.00000
     37      32.0175      0.00000
     38      32.4634      0.00000
     39      33.6699      0.00000
     40      34.7413      0.00000
     41      34.7488      0.00000
     42      35.1530      0.00000
     43      35.7739      0.00000
     44      37.8494      0.00000
     45      37.9084      0.00000
     46      38.1595      0.00000
     47      38.3223      0.00000
     48      39.1534      0.00000
     49      39.5616      0.00000
     50      41.3025      0.00000
     51      42.0168      0.00000
     52      42.2406      0.00000
     53      42.2574      0.00000
     54      42.7511      0.00000
     55      43.1889      0.00000
     56      43.4714      0.00000
     57      43.7522      0.00000
     58      43.8868      0.00000
     59      44.8302      0.00000
     60      45.4229      0.00000
     61      45.6760      0.00000
     62      45.9733      0.00000
     63      46.7614      0.00000
     64      46.7731      0.00000

 k-point    13 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.1599      2.00000
      2       0.3224      2.00000
      3       2.8401      2.00000
      4       4.2820      2.00000
      5       6.0282      2.00000
      6       7.4364      1.24236
      7       9.2212      0.00000
      8       9.8509      0.00000
      9      10.4820      0.00000
     10      10.8732      0.00000
     11      11.2432      0.00000
     12      12.0841      0.00000
     13      12.9265      0.00000
     14      14.2754      0.00000
     15      14.6666      0.00000
     16      17.6212      0.00000
     17      18.4932      0.00000
     18      18.6440      0.00000
     19      18.9208      0.00000
     20      20.6966      0.00000
     21      21.3911      0.00000
     22      21.5888      0.00000
     23      22.5390      0.00000
     24      22.5553      0.00000
     25      23.4798      0.00000
     26      24.4577      0.00000
     27      25.0929      0.00000
     28      25.3975      0.00000
     29      25.6345      0.00000
     30      27.6023      0.00000
     31      27.9091      0.00000
     32      28.7144      0.00000
     33      28.8308      0.00000
     34      29.1778      0.00000
     35      30.2068      0.00000
     36      30.2522      0.00000
     37      30.9834      0.00000
     38      31.7617      0.00000
     39      33.2102      0.00000
     40      33.2613      0.00000
     41      33.4984      0.00000
     42      36.3518      0.00000
     43      36.5820      0.00000
     44      36.6853      0.00000
     45      36.9402      0.00000
     46      38.2340      0.00000
     47      38.9539      0.00000
     48      39.5634      0.00000
     49      39.5637      0.00000
     50      39.9359      0.00000
     51      40.7311      0.00000
     52      41.3906      0.00000
     53      41.9896      0.00000
     54      42.0442      0.00000
     55      42.5135      0.00000
     56      42.9462      0.00000
     57      44.5593      0.00000
     58      44.8571      0.00000
     59      46.1635      0.00000
     60      46.2149      0.00000
     61      46.4812      0.00000
     62      46.8587      0.00000
     63      47.7157      0.00000
     64      48.1939      0.00000

 k-point    14 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.7497      2.00000
      2      -0.3981      2.00000
      3       5.4602      2.00000
      4       5.4602      2.00000
      5       6.7479      1.99875
      6       6.7480      1.99875
      7       8.6351      0.00002
      8       8.6351      0.00002
      9       9.9860      0.00000
     10       9.9861      0.00000
     11      12.3772      0.00000
     12      12.6998      0.00000
     13      13.6449      0.00000
     14      14.8059      0.00000
     15      15.9700      0.00000
     16      15.9788      0.00000
     17      16.3828      0.00000
     18      17.1894      0.00000
     19      19.1244      0.00000
     20      19.5230      0.00000
     21      19.5230      0.00000
     22      20.1816      0.00000
     23      22.2304      0.00000
     24      22.2304      0.00000
     25      23.5276      0.00000
     26      23.5277      0.00000
     27      26.1854      0.00000
     28      26.4851      0.00000
     29      26.4851      0.00000
     30      26.7882      0.00000
     31      28.1960      0.00000
     32      28.3661      0.00000
     33      29.1429      0.00000
     34      30.6254      0.00000
     35      30.6284      0.00000
     36      31.3211      0.00000
     37      32.6359      0.00000
     38      33.8540      0.00000
     39      33.8540      0.00000
     40      34.9382      0.00000
     41      35.3831      0.00000
     42      35.8832      0.00000
     43      37.0569      0.00000
     44      37.6595      0.00000
     45      37.6595      0.00000
     46      38.0853      0.00000
     47      38.3662      0.00000
     48      40.1439      0.00000
     49      40.1439      0.00000
     50      40.2119      0.00000
     51      41.5985      0.00000
     52      41.5985      0.00000
     53      42.7748      0.00000
     54      42.7748      0.00000
     55      43.3402      0.00000
     56      43.5540      0.00000
     57      43.5540      0.00000
     58      44.5792      0.00000
     59      44.5793      0.00000
     60      44.8050      0.00000
     61      45.1971      0.00000
     62      46.6672      0.00000
     63      47.4101      0.00000
     64      47.4101      0.00000

 k-point    15 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.2517      2.00000
      2       0.0954      2.00000
      3       3.1485      2.00000
      4       4.4546      2.00000
      5       5.9420      2.00000
      6       7.2214      1.86735
      7       9.1345      0.00000
      8      10.1477      0.00000
      9      10.3885      0.00000
     10      11.4119      0.00000
     11      11.8615      0.00000
     12      13.0309      0.00000
     13      13.0538      0.00000
     14      13.3407      0.00000
     15      14.4595      0.00000
     16      16.7945      0.00000
     17      17.5311      0.00000
     18      18.6469      0.00000
     19      19.7187      0.00000
     20      19.9113      0.00000
     21      21.0673      0.00000
     22      21.7695      0.00000
     23      22.6174      0.00000
     24      23.1958      0.00000
     25      23.4984      0.00000
     26      24.0943      0.00000
     27      24.5207      0.00000
     28      25.1485      0.00000
     29      25.2205      0.00000
     30      26.8639      0.00000
     31      27.1885      0.00000
     32      27.7435      0.00000
     33      28.7282      0.00000
     34      30.1273      0.00000
     35      30.2378      0.00000
     36      30.8611      0.00000
     37      31.5988      0.00000
     38      31.6018      0.00000
     39      33.1139      0.00000
     40      34.2453      0.00000
     41      34.2518      0.00000
     42      35.6839      0.00000
     43      36.7062      0.00000
     44      37.4545      0.00000
     45      37.4673      0.00000
     46      38.6340      0.00000
     47      38.7842      0.00000
     48      39.9861      0.00000
     49      40.4718      0.00000
     50      40.8060      0.00000
     51      41.0885      0.00000
     52      41.4062      0.00000
     53      42.7859      0.00000
     54      42.9337      0.00000
     55      43.1920      0.00000
     56      43.2368      0.00000
     57      45.2420      0.00000
     58      45.3427      0.00000
     59      45.8487      0.00000
     60      45.9961      0.00000
     61      46.1065      0.00000
     62      46.9662      0.00000
     63      48.0859      0.00000
     64      48.1479      0.00000

 k-point    16 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.2608      2.00000
      2       1.0776      2.00000
      3       1.2127      2.00000
      4       2.5382      2.00000
      5       6.8824      1.99522
      6       8.1604      0.00235
      7       8.2894      0.00065
      8       9.5618      0.00000
      9      10.0790      0.00000
     10      11.3353      0.00000
     11      11.4657      0.00000
     12      12.7078      0.00000
     13      14.0306      0.00000
     14      15.0605      0.00000
     15      15.3812      0.00000
     16      17.3735      0.00000
     17      17.3998      0.00000
     18      19.4105      0.00000
     19      20.1238      0.00000
     20      20.8794      0.00000
     21      21.0031      0.00000
     22      21.6782      0.00000
     23      22.0926      0.00000
     24      23.8055      0.00000
     25      24.0679      0.00000
     26      24.1816      0.00000
     27      24.5601      0.00000
     28      24.8233      0.00000
     29      26.3694      0.00000
     30      26.4527      0.00000
     31      26.8403      0.00000
     32      27.4796      0.00000
     33      27.6633      0.00000
     34      28.2296      0.00000
     35      28.9716      0.00000
     36      29.9130      0.00000
     37      30.9785      0.00000
     38      31.6876      0.00000
     39      31.7898      0.00000
     40      31.8092      0.00000
     41      35.1058      0.00000
     42      35.6101      0.00000
     43      35.6141      0.00000
     44      35.8028      0.00000
     45      38.3392      0.00000
     46      38.3548      0.00000
     47      38.5012      0.00000
     48      39.4229      0.00000
     49      39.9945      0.00000
     50      41.2988      0.00000
     51      42.0439      0.00000
     52      42.4180      0.00000
     53      43.6989      0.00000
     54      43.8468      0.00000
     55      44.1142      0.00000
     56      44.3701      0.00000
     57      44.8068      0.00000
     58      44.9484      0.00000
     59      45.0053      0.00000
     60      46.8699      0.00000
     61      46.8747      0.00000
     62      47.5562      0.00000
     63      47.6978      0.00000
     64      48.4022      0.00000

 k-point    17 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.7555      2.00000
      2       0.5873      2.00000
      3       3.6288      2.00000
      4       3.6288      2.00000
      5       4.9428      2.00000
      6       4.9428      2.00000
      7       7.9061      0.02946
      8       9.1844      0.00000
      9      12.2792      0.00000
     10      12.2792      0.00000
     11      13.4900      0.00000
     12      13.4900      0.00000
     13      13.5892      0.00000
     14      15.6759      0.00000
     15      16.8527      0.00000
     16      17.2025      0.00000
     17      17.2325      0.00000
     18      17.9589      0.00000
     19      17.9589      0.00000
     20      18.1738      0.00000
     21      21.4972      0.00000
     22      21.4972      0.00000
     23      22.6870      0.00000
     24      23.4058      0.00000
     25      24.3311      0.00000
     26      24.5982      0.00000
     27      25.3933      0.00000
     28      25.7233      0.00000
     29      25.7233      0.00000
     30      26.1227      0.00000
     31      26.7667      0.00000
     32      28.0354      0.00000
     33      28.0638      0.00000
     34      28.0639      0.00000
     35      28.6008      0.00000
     36      30.3400      0.00000
     37      30.3400      0.00000
     38      30.9000      0.00000
     39      30.9000      0.00000
     40      31.3398      0.00000
     41      33.7766      0.00000
     42      36.8629      0.00000
     43      37.8346      0.00000
     44      37.8346      0.00000
     45      38.5800      0.00000
     46      39.8331      0.00000
     47      39.8331      0.00000
     48      39.9387      0.00000
     49      40.6857      0.00000
     50      41.1843      0.00000
     51      41.2684      0.00000
     52      42.4917      0.00000
     53      42.4917      0.00000
     54      43.2287      0.00000
     55      43.4037      0.00000
     56      43.5750      0.00000
     57      44.7945      0.00000
     58      45.1572      0.00000
     59      46.0122      0.00000
     60      46.0122      0.00000
     61      46.9561      0.00000
     62      46.9561      0.00000
     63      47.1928      0.00000
     64      47.9763      0.00000

 k-point    18 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.2323      2.00000
      2       1.5665      2.00000
      3       1.7011      2.00000
      4       3.0218      2.00000
      5       4.5961      2.00000
      6       5.8944      2.00000
      7       6.0251      2.00000
      8       7.3153      1.69239
      9      13.2030      0.00000
     10      14.3656      0.00000
     11      14.4043      0.00000
     12      14.5967      0.00000
     13      15.4976      0.00000
     14      15.6814      0.00000
     15      15.8234      0.00000
     16      17.7962      0.00000
     17      17.8141      0.00000
     18      18.7290      0.00000
     19      19.5713      0.00000
     20      19.9265      0.00000
     21      19.9535      0.00000
     22      20.3846      0.00000
     23      21.3800      0.00000
     24      21.9224      0.00000
     25      22.5934      0.00000
     26      24.3892      0.00000
     27      25.0012      0.00000
     28      25.4299      0.00000
     29      26.2359      0.00000
     30      26.8576      0.00000
     31      27.2410      0.00000
     32      27.4214      0.00000
     33      27.8465      0.00000
     34      28.0834      0.00000
     35      28.5247      0.00000
     36      28.7336      0.00000
     37      29.6031      0.00000
     38      29.9303      0.00000
     39      30.7148      0.00000
     40      31.3617      0.00000
     41      35.8367      0.00000
     42      35.9459      0.00000
     43      36.4412      0.00000
     44      36.6802      0.00000
     45      38.4618      0.00000
     46      38.5260      0.00000
     47      39.0457      0.00000
     48      40.4378      0.00000
     49      41.1697      0.00000
     50      41.1892      0.00000
     51      41.3716      0.00000
     52      42.2412      0.00000
     53      43.4397      0.00000
     54      43.6529      0.00000
     55      44.5998      0.00000
     56      44.8496      0.00000
     57      45.5451      0.00000
     58      45.7226      0.00000
     59      45.8683      0.00000
     60      45.9560      0.00000
     61      46.9291      0.00000
     62      47.6317      0.00000
     63      47.9401      0.00000
     64      48.1752      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.460  14.419  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.419  24.576  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.986   0.000  -0.000   5.729   0.000  -0.000
 -0.000  -0.000   0.000   1.986   0.000   0.000   5.729   0.000
  0.000   0.000  -0.000   0.000   1.986  -0.000   0.000   5.729
 -0.000  -0.000   5.729   0.000  -0.000  16.440   0.000  -0.000
 -0.000  -0.000   0.000   5.729   0.000   0.000  16.440   0.000
  0.000   0.000  -0.000   0.000   5.729  -0.000   0.000  16.440
 total augmentation occupancy for first ion, spin component:           1
  3.139  -0.732  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.732   0.241   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   1.053   0.000  -0.000  -0.065   0.000  -0.000
  0.000   0.000  -0.000   1.003  -0.000   0.000  -0.063  -0.000
  0.000  -0.000  -0.000   0.000   1.053  -0.000   0.000  -0.065
  0.000   0.000  -0.065   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000   0.000  -0.063   0.000  -0.000   0.004  -0.000
  0.000   0.000  -0.000  -0.000  -0.065   0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0110: real time    0.0140
    FORLOC:  cpu time    0.0019: real time    0.0020
    FORNL :  cpu time    0.0064: real time    0.0065
    STRESS:  cpu time    0.0826: real time    0.0840
    FORCOR:  cpu time    0.0440: real time    0.0562
    FORHAR:  cpu time    0.0125: real time    0.0158
    MIXING:  cpu time    0.0015: real time    0.0016
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.77637    -0.77637    -0.77637
  Ewald     -96.15002   -96.15002   -97.11621    -0.00000     0.00000    -0.00000
  Hartree     0.10395     0.10395     0.19652    -0.00000    -0.00000    -0.00000
  E(xc)     -33.79630   -33.79598   -33.68856    -0.00000    -0.00000     0.00000
  Local       0.02552     0.02552     1.51277    -0.00000    -0.00000    -0.00000
  n-local    74.19125    76.47915    74.07152     0.52242     0.68359     0.11871
  augment    -4.27307    -4.27309    -4.20434    -0.00000     0.00000     0.00000
  Kinetic    58.45012    58.37565    58.10018    -3.81374    -6.11772     1.81856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.11805    -1.11805    -1.90449     0.00000     0.00000     0.00000
  in kB     -25.87835   -25.87835   -44.08131     0.00000     0.00000     0.00000
  external pressure =      -31.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       69.22
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.241676453     0.000000000  0.000000000  0.235755841

  length of vectors
     4.039691860  4.039691860  4.241676453     0.247543633  0.247543633  0.235755841


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E-14 -.472E-15 -.109E-14   0.136E-15 -.319E-15 -.439E-15   -.110E-25 0.695E-26 0.147E-25   0.171E-15 0.247E-17 0.850E-16
   0.884E-15 -.440E-14 -.312E-14   0.642E-16 0.713E-16 0.392E-15   -.918E-26 -.303E-26 0.361E-25   0.150E-15 -.399E-17 -.978E-16
   -.369E-14 -.420E-15 -.385E-13   -.732E-17 -.102E-15 0.380E-15   0.174E-25 -.288E-26 -.236E-26   -.100E-15 0.104E-17 -.890E-16
   -.434E-14 -.161E-14 -.533E-15   -.794E-16 0.289E-15 -.425E-15   0.239E-25 -.710E-26 -.133E-26   -.970E-16 -.136E-16 0.944E-16
 -----------------------------------------------------------------------------------------------
   -.515E-14 -.690E-14 -.433E-13   0.114E-15 -.605E-16 -.924E-16   0.211E-25 -.605E-26 0.472E-25   0.125E-15 -.141E-16 -.739E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      0.00000      2.01985      2.12084        -0.000000      0.000000     -0.000000
      2.01985      0.00000      2.12084        -0.000000      0.000000     -0.000000
      2.01985      2.01985      0.00000         0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94421745 eV

  energy  without entropy=      -14.89054597  energy(sigma->0) =      -14.91738171
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1118550E-02-0.112E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.9823919E+01 0.982E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0645


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/  7
  Displacement:        1/  2
  Total:               5/ 14
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     4.0396918604
 C/A-ratio  =     0.9500000000
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.8377072674)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   0.0000000000,   1.9188536337)
 A2 = (  -2.0198459302,   0.0000000000,   1.9188536337)
 A3 = (   0.0000000000,  -2.0198459302,  -1.9188536337)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry D_4h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered tetragonal cell.
 ALAT       =     2.8564935084
 C/A-ratio  =     1.3435028843
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   0.0000000000,   1.9188536337)
 A2 = (  -2.0198459302,   0.0000000000,   1.9188536337)
 A3 = (   0.0000000000,  -2.0198459302,  -1.9188536337)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found 16 space group operations
 (whereof 16 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry D_4h.


 Subroutine INISYM returns: Found 16 space group operations
 (whereof 16 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   11     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   16    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     16.000000
  0.416667  0.083333  0.083333     16.000000
  0.250000  0.250000  0.083333      8.000000
  0.416667  0.250000  0.083333     16.000000
  0.416667  0.416667  0.083333      8.000000
  0.083333  0.083333  0.250000      8.000000
  0.250000  0.083333  0.250000     16.000000
  0.416667  0.083333  0.250000     16.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     16.000000
  0.416667  0.416667  0.250000      8.000000
  0.083333  0.083333  0.416667      8.000000
  0.250000  0.083333  0.416667     16.000000
  0.416667  0.083333  0.416667     16.000000
  0.250000  0.250000  0.416667      8.000000
  0.416667  0.250000  0.416667     16.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.021714      8.000000
  0.061886  0.020629  0.021714     16.000000
  0.103143  0.020629  0.021714     16.000000
  0.061886  0.061886  0.021714      8.000000
  0.103143  0.061886  0.021714     16.000000
  0.103143  0.103143  0.021714      8.000000
  0.020629  0.020629  0.065143      8.000000
  0.061886  0.020629  0.065143     16.000000
  0.103143  0.020629  0.065143     16.000000
  0.061886  0.061886  0.065143      8.000000
  0.103143  0.061886  0.065143     16.000000
  0.103143  0.103143  0.065143      8.000000
  0.020629  0.020629  0.108572      8.000000
  0.061886  0.020629  0.108572     16.000000
  0.103143  0.020629  0.108572     16.000000
  0.061886  0.061886  0.108572      8.000000
  0.103143  0.061886  0.108572     16.000000
  0.103143  0.103143  0.108572      8.000000
 
    WAVPRE:  cpu time    0.0539: real time    0.0697
    FEWALD:  cpu time    0.0004: real time    0.0004
    GENKIN:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.2644: real time    0.3262
     LOOP+:  cpu time   20.0096: real time   22.3143


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0639
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    6.9063: real time    7.5882
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0113: real time    0.0142
    MIXING:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    6.9727: real time    7.6739

 eigenvalue-minimisations  :  4416
 total energy-change (2. order) :-0.1305566E-01  (-0.4919032E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1479094 magnetization 

 Broyden mixing:
  rms(total) = 0.10581E+00    rms(broyden)= 0.10581E+00
  rms(prec ) = 0.21453E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.42510791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.26365111
  PAW double counting   =       519.59407093     -391.79881958
  entropy T*S    EENTRO =        -0.03874567
  eigenvalues    EBANDS =        47.91922277
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95726333 eV

  energy without entropy =      -14.91851766  energy(sigma->0) =      -14.93789050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0955
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    3.6025: real time    4.0269
       DOS:  cpu time    0.0033: real time    0.0036
    CHARGE:  cpu time    0.0111: real time    0.0134
    MIXING:  cpu time    0.0029: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.7017: real time    4.1442

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.8179396E-02  (-0.4669146E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1490469 magnetization 

 Broyden mixing:
  rms(total) = 0.60865E-01    rms(broyden)= 0.60865E-01
  rms(prec ) = 0.13168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2114
  2.2114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.41803964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.20632851
  PAW double counting   =       570.95623414     -443.18449290
  entropy T*S    EENTRO =        -0.03879877
  eigenvalues    EBANDS =        47.88657451
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94908394 eV

  energy without entropy =      -14.91028517  energy(sigma->0) =      -14.92968456


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0944
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    6.4069: real time    7.0519
       DOS:  cpu time    0.0034: real time    0.0036
    CHARGE:  cpu time    0.0112: real time    0.0136
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.5049: real time    7.1685

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.5965753E-02  (-0.3152118E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1506995 magnetization 

 Broyden mixing:
  rms(total) = 0.13572E-01    rms(broyden)= 0.13572E-01
  rms(prec ) = 0.14815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3523
  2.1782  2.5264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.44521866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.10392581
  PAW double counting   =       640.78431625     -513.05103024
  entropy T*S    EENTRO =        -0.03889333
  eigenvalues    EBANDS =        47.85586636
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94311819 eV

  energy without entropy =      -14.90422486  energy(sigma->0) =      -14.92367152


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0930
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    3.7788: real time    4.2564
       DOS:  cpu time    0.0037: real time    0.0039
    CHARGE:  cpu time    0.0114: real time    0.0135
    MIXING:  cpu time    0.0030: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8765: real time    4.3720

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.1966638E-04  (-0.1625261E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508220 magnetization 

 Broyden mixing:
  rms(total) = 0.28163E-02    rms(broyden)= 0.28163E-02
  rms(prec ) = 0.29093E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0761
  0.9927  2.6178  2.6178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45026725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09563163
  PAW double counting   =       621.97370949     -494.24270229
  entropy T*S    EENTRO =        -0.03889890
  eigenvalues    EBANDS =        47.85492482
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309852 eV

  energy without entropy =      -14.90419962  energy(sigma->0) =      -14.92364907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0948
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    5.6467: real time    6.2487
       DOS:  cpu time    0.0036: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    5.7314: real time    6.3490

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.3843651E-06  (-0.3272407E-07)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1508220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.85809838
  Ewald energy   TEWEN  =      -299.23996264
  -Hartree energ DENC   =        -0.45123882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.09421363
  PAW double counting   =       617.05575634     -489.32510821
  entropy T*S    EENTRO =        -0.03889966
  eigenvalues    EBANDS =        47.85483784
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.94309890 eV

  energy without entropy =      -14.90419924  energy(sigma->0) =      -14.92364907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -71.9921       2 -71.9921       3 -71.9921       4 -71.9921
 
 
 
 E-fermi :   8.5126     XC(G=0): -10.3878     alpha+bet :-15.6773


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.7478      2.00000
      2       4.5167      2.00000
      3       4.5167      2.00000
      4       5.2589      2.00000
      5       7.6835      1.99950
      6       7.6835      1.99950
      7       8.8020      0.10487
      8      11.4856      0.00000
      9      12.1825      0.00000
     10      12.1825      0.00000
     11      13.9277      0.00000
     12      14.8805      0.00000
     13      14.8805      0.00000
     14      15.1020      0.00000
     15      15.9829      0.00000
     16      15.9829      0.00000
     17      18.6286      0.00000
     18      18.8739      0.00000
     19      19.6674      0.00000
     20      19.6674      0.00000
     21      20.7860      0.00000
     22      21.2181      0.00000
     23      23.9103      0.00000
     24      24.1506      0.00000
     25      24.2640      0.00000
     26      26.5683      0.00000
     27      27.3933      0.00000
     28      28.0173      0.00000
     29      31.4200      0.00000
     30      33.3135      0.00000
     31      33.5011      0.00000
     32      33.5011      0.00000
     33      34.1445      0.00000
     34      34.2065      0.00000
     35      34.7960      0.00000
     36      34.7960      0.00000
     37      35.1585      0.00000
     38      35.3995      0.00000
     39      36.6346      0.00000
     40      36.6346      0.00000
     41      37.5520      0.00000
     42      41.1741      0.00000
     43      41.1741      0.00000
     44      41.4938      0.00000
     45      41.7857      0.00000
     46      41.7857      0.00000
     47      42.2994      0.00000
     48      43.0719      0.00000
     49      43.6645      0.00000
     50      43.6645      0.00000
     51      44.0211      0.00000
     52      44.1725      0.00000
     53      45.1801      0.00000
     54      45.1801      0.00000
     55      46.1411      0.00000
     56      46.4934      0.00000
     57      46.4934      0.00000
     58      46.6084      0.00000
     59      46.6084      0.00000
     60      48.4127      0.00000
     61      48.6182      0.00000
     62      48.6182      0.00000
     63      49.5699      0.00000
     64      49.5699      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.2455      2.00000
      2       2.1854      2.00000
      3       4.9876      2.00000
      4       5.7244      2.00000
      5       8.1329      1.95612
      6       8.9790      0.01869
      7       9.5311      0.00008
      8       9.9773      0.00000
      9      10.8692      0.00000
     10      12.4571      0.00000
     11      12.6561      0.00000
     12      13.5844      0.00000
     13      15.3043      0.00000
     14      16.4518      0.00000
     15      16.7259      0.00000
     16      17.8313      0.00000
     17      18.4773      0.00000
     18      19.0957      0.00000
     19      20.1007      0.00000
     20      20.3181      0.00000
     21      21.2895      0.00000
     22      22.3288      0.00000
     23      22.8320      0.00000
     24      23.4461      0.00000
     25      25.5850      0.00000
     26      26.7464      0.00000
     27      28.1967      0.00000
     28      29.7708      0.00000
     29      30.1565      0.00000
     30      30.2486      0.00000
     31      31.6941      0.00000
     32      32.0654      0.00000
     33      32.1500      0.00000
     34      32.7413      0.00000
     35      34.0950      0.00000
     36      35.0447      0.00000
     37      35.3206      0.00000
     38      35.5427      0.00000
     39      36.4880      0.00000
     40      37.8393      0.00000
     41      38.3778      0.00000
     42      38.8190      0.00000
     43      40.2039      0.00000
     44      40.3882      0.00000
     45      41.4356      0.00000
     46      42.6369      0.00000
     47      42.8172      0.00000
     48      43.0086      0.00000
     49      43.0231      0.00000
     50      44.0733      0.00000
     51      44.6247      0.00000
     52      44.8531      0.00000
     53      45.1929      0.00000
     54      45.6523      0.00000
     55      45.8801      0.00000
     56      46.0466      0.00000
     57      46.2725      0.00000
     58      46.4693      0.00000
     59      47.1763      0.00000
     60      47.2722      0.00000
     61      47.7633      0.00000
     62      49.1328      0.00000
     63      49.4044      0.00000
     64      50.9927      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.2465      2.00000
      2       0.2374      2.00000
      3       5.9217      2.00000
      4       6.6278      2.00000
      5       7.3639      1.99998
      6       8.0258      1.98475
      7       9.1513      0.00336
      8       9.9651      0.00000
      9      10.9958      0.00000
     10      11.8493      0.00000
     11      13.5254      0.00000
     12      14.5899      0.00000
     13      14.9216      0.00000
     14      16.1526      0.00000
     15      17.3822      0.00000
     16      17.4196      0.00000
     17      18.4704      0.00000
     18      18.8697      0.00000
     19      20.9331      0.00000
     20      21.4370      0.00000
     21      22.0579      0.00000
     22      22.0820      0.00000
     23      24.4388      0.00000
     24      25.0196      0.00000
     25      25.9439      0.00000
     26      26.2084      0.00000
     27      28.5451      0.00000
     28      28.7330      0.00000
     29      28.7892      0.00000
     30      29.5173      0.00000
     31      30.0092      0.00000
     32      30.3518      0.00000
     33      31.9018      0.00000
     34      33.1232      0.00000
     35      33.2221      0.00000
     36      33.9859      0.00000
     37      35.2886      0.00000
     38      35.7321      0.00000
     39      36.2022      0.00000
     40      36.6952      0.00000
     41      37.7649      0.00000
     42      39.2402      0.00000
     43      39.6291      0.00000
     44      39.9608      0.00000
     45      40.0778      0.00000
     46      41.8709      0.00000
     47      41.8902      0.00000
     48      43.1029      0.00000
     49      43.2106      0.00000
     50      43.7985      0.00000
     51      44.1550      0.00000
     52      44.2270      0.00000
     53      44.9856      0.00000
     54      45.5081      0.00000
     55      46.4393      0.00000
     56      46.6482      0.00000
     57      46.9186      0.00000
     58      47.8964      0.00000
     59      48.1548      0.00000
     60      48.9681      0.00000
     61      49.0041      0.00000
     62      49.8707      0.00000
     63      50.4430      0.00000
     64      51.2036      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.7451      2.00000
      2       2.6691      2.00000
      3       2.6691      2.00000
      4       6.1618      2.00000
      5       6.9797      2.00000
      6       9.8384      0.00000
      7      10.3433      0.00000
      8      10.3433      0.00000
      9      11.3939      0.00000
     10      11.3939      0.00000
     11      14.0555      0.00000
     12      14.0555      0.00000
     13      14.5215      0.00000
     14      14.7863      0.00000
     15      16.5745      0.00000
     16      17.8924      0.00000
     17      18.9241      0.00000
     18      18.9241      0.00000
     19      21.7088      0.00000
     20      22.4829      0.00000
     21      22.7221      0.00000
     22      22.7221      0.00000
     23      24.0293      0.00000
     24      24.4281      0.00000
     25      24.7697      0.00000
     26      25.2756      0.00000
     27      27.3197      0.00000
     28      27.7771      0.00000
     29      27.7771      0.00000
     30      29.6938      0.00000
     31      31.9919      0.00000
     32      32.3593      0.00000
     33      32.3713      0.00000
     34      32.7003      0.00000
     35      33.3659      0.00000
     36      33.3659      0.00000
     37      34.7887      0.00000
     38      34.7887      0.00000
     39      37.1544      0.00000
     40      37.1544      0.00000
     41      37.7018      0.00000
     42      38.9724      0.00000
     43      39.1893      0.00000
     44      39.8758      0.00000
     45      41.0847      0.00000
     46      41.0847      0.00000
     47      41.9510      0.00000
     48      42.5062      0.00000
     49      42.5062      0.00000
     50      45.6312      0.00000
     51      45.6312      0.00000
     52      45.6666      0.00000
     53      46.1512      0.00000
     54      46.1512      0.00000
     55      46.2059      0.00000
     56      46.7229      0.00000
     57      47.4068      0.00000
     58      47.4068      0.00000
     59      48.3399      0.00000
     60      48.6027      0.00000
     61      48.6027      0.00000
     62      49.6521      0.00000
     63      49.6820      0.00000
     64      50.8606      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.7498      2.00000
      2       0.7287      2.00000
      3       3.6306      2.00000
      4       5.0528      2.00000
      5       7.1544      2.00000
      6       8.5377      0.87543
      7      10.7515      0.00000
      8      11.3108      0.00000
      9      11.8387      0.00000
     10      12.6975      0.00000
     11      12.7241      0.00000
     12      13.7367      0.00000
     13      14.6303      0.00000
     14      15.3255      0.00000
     15      16.1870      0.00000
     16      19.0470      0.00000
     17      19.4767      0.00000
     18      19.7978      0.00000
     19      21.0050      0.00000
     20      22.4447      0.00000
     21      23.4010      0.00000
     22      23.4543      0.00000
     23      24.2355      0.00000
     24      25.1187      0.00000
     25      26.0833      0.00000
     26      26.1212      0.00000
     27      26.2551      0.00000
     28      27.0309      0.00000
     29      27.2949      0.00000
     30      29.5705      0.00000
     31      29.8919      0.00000
     32      30.6187      0.00000
     33      30.7941      0.00000
     34      32.3304      0.00000
     35      33.0119      0.00000
     36      33.3767      0.00000
     37      33.4411      0.00000
     38      34.7980      0.00000
     39      35.9488      0.00000
     40      36.7535      0.00000
     41      36.8163      0.00000
     42      39.2217      0.00000
     43      40.2338      0.00000
     44      40.2871      0.00000
     45      40.6846      0.00000
     46      41.4980      0.00000
     47      41.5584      0.00000
     48      43.1498      0.00000
     49      43.1855      0.00000
     50      43.3966      0.00000
     51      44.4564      0.00000
     52      44.7532      0.00000
     53      45.7598      0.00000
     54      45.8364      0.00000
     55      46.7415      0.00000
     56      46.8817      0.00000
     57      48.6093      0.00000
     58      49.2342      0.00000
     59      49.5268      0.00000
     60      49.8097      0.00000
     61      49.9111      0.00000
     62      50.4188      0.00000
     63      50.8927      0.00000
     64      51.5004      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.2382      2.00000
      2       1.7058      2.00000
      3       1.7058      2.00000
      4       3.1566      2.00000
      5       8.0806      1.97376
      6       9.4718      0.00014
      7       9.4718      0.00014
      8      10.8617      0.00000
      9      11.7118      0.00000
     10      13.0796      0.00000
     11      13.0796      0.00000
     12      14.4623      0.00000
     13      15.9712      0.00000
     14      15.9712      0.00000
     15      16.5089      0.00000
     16      18.5571      0.00000
     17      19.0944      0.00000
     18      21.3046      0.00000
     19      21.7302      0.00000
     20      21.7302      0.00000
     21      23.2822      0.00000
     22      23.2822      0.00000
     23      23.5665      0.00000
     24      26.2433      0.00000
     25      26.2671      0.00000
     26      26.6460      0.00000
     27      26.6460      0.00000
     28      26.8221      0.00000
     29      28.5470      0.00000
     30      29.1578      0.00000
     31      29.1578      0.00000
     32      29.2309      0.00000
     33      29.7779      0.00000
     34      30.0021      0.00000
     35      31.7370      0.00000
     36      31.7370      0.00000
     37      34.2142      0.00000
     38      34.6947      0.00000
     39      34.8059      0.00000
     40      34.8059      0.00000
     41      38.3561      0.00000
     42      38.8811      0.00000
     43      38.8811      0.00000
     44      39.0409      0.00000
     45      41.1481      0.00000
     46      41.6678      0.00000
     47      41.6678      0.00000
     48      43.2100      0.00000
     49      43.2757      0.00000
     50      44.8803      0.00000
     51      45.6755      0.00000
     52      45.6755      0.00000
     53      46.6844      0.00000
     54      47.4875      0.00000
     55      47.4875      0.00000
     56      48.4175      0.00000
     57      48.5101      0.00000
     58      48.5101      0.00000
     59      48.6383      0.00000
     60      50.2487      0.00000
     61      50.8083      0.00000
     62      50.8083      0.00000
     63      51.5933      0.00000
     64      52.2383      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.1929      2.00000
      2       3.2018      2.00000
      3       3.2018      2.00000
      4       3.6633      2.00000
      5       7.4939      1.99992
      6       7.9364      1.99373
      7       7.9364      1.99373
      8      11.9105      0.00000
      9      11.9105      0.00000
     10      12.1228      0.00000
     11      13.2726      0.00000
     12      15.2591      0.00000
     13      16.1176      0.00000
     14      16.1176      0.00000
     15      17.1169      0.00000
     16      18.0125      0.00000
     17      18.0125      0.00000
     18      19.5073      0.00000
     19      20.1966      0.00000
     20      22.9713      0.00000
     21      23.4628      0.00000
     22      24.3541      0.00000
     23      24.4511      0.00000
     24      25.6682      0.00000
     25      25.6682      0.00000
     26      27.3326      0.00000
     27      27.8215      0.00000
     28      27.8495      0.00000
     29      27.8495      0.00000
     30      28.3683      0.00000
     31      28.3837      0.00000
     32      30.5281      0.00000
     33      31.3057      0.00000
     34      31.3057      0.00000
     35      33.4462      0.00000
     36      33.4462      0.00000
     37      34.0098      0.00000
     38      34.5893      0.00000
     39      34.5893      0.00000
     40      34.8430      0.00000
     41      35.0588      0.00000
     42      40.3740      0.00000
     43      41.0038      0.00000
     44      41.0038      0.00000
     45      41.0531      0.00000
     46      41.7805      0.00000
     47      42.6270      0.00000
     48      42.6270      0.00000
     49      42.9664      0.00000
     50      43.0419      0.00000
     51      44.1601      0.00000
     52      44.1601      0.00000
     53      45.1656      0.00000
     54      46.5692      0.00000
     55      47.3382      0.00000
     56      47.3382      0.00000
     57      48.2441      0.00000
     58      48.4424      0.00000
     59      48.6012      0.00000
     60      48.6012      0.00000
     61      50.1608      0.00000
     62      50.4496      0.00000
     63      50.4496      0.00000
     64      51.1989      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.2017      2.00000
      2       1.2707      2.00000
      3       4.1520      2.00000
      4       4.5932      2.00000
      5       5.6443      2.00000
      6       6.0798      2.00000
      7       8.8809      0.04905
      8      10.2817      0.00000
      9      12.8078      0.00000
     10      13.8679      0.00000
     11      14.5442      0.00000
     12      15.5291      0.00000
     13      15.5990      0.00000
     14      16.9740      0.00000
     15      18.2303      0.00000
     16      18.8969      0.00000
     17      19.4277      0.00000
     18      19.9597      0.00000
     19      20.0367      0.00000
     20      20.3219      0.00000
     21      23.8331      0.00000
     22      24.0942      0.00000
     23      24.7424      0.00000
     24      25.0642      0.00000
     25      25.8246      0.00000
     26      26.6405      0.00000
     27      27.4806      0.00000
     28      27.5882      0.00000
     29      28.7508      0.00000
     30      28.8192      0.00000
     31      29.1034      0.00000
     32      30.2011      0.00000
     33      30.2236      0.00000
     34      30.4351      0.00000
     35      31.1581      0.00000
     36      32.5154      0.00000
     37      32.7849      0.00000
     38      32.9681      0.00000
     39      33.7408      0.00000
     40      34.0818      0.00000
     41      36.6260      0.00000
     42      39.8332      0.00000
     43      40.7398      0.00000
     44      40.8230      0.00000
     45      41.7754      0.00000
     46      42.1019      0.00000
     47      42.4356      0.00000
     48      42.7595      0.00000
     49      43.6985      0.00000
     50      44.2365      0.00000
     51      44.4957      0.00000
     52      45.6458      0.00000
     53      45.6819      0.00000
     54      46.4033      0.00000
     55      46.9939      0.00000
     56      47.2704      0.00000
     57      48.3380      0.00000
     58      48.4476      0.00000
     59      48.9128      0.00000
     60      49.2455      0.00000
     61      50.7815      0.00000
     62      51.0074      0.00000
     63      51.1148      0.00000
     64      51.3882      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.7823      2.00000
      2       2.2434      2.00000
      3       2.2434      2.00000
      4       3.6813      2.00000
      5       5.6084      2.00000
      6       7.0171      2.00000
      7       7.0171      2.00000
      8       8.4265      1.40563
      9      15.0999      0.00000
     10      16.1697      0.00000
     11      16.1697      0.00000
     12      16.6736      0.00000
     13      16.6736      0.00000
     14      16.9846      0.00000
     15      17.6953      0.00000
     16      19.0496      0.00000
     17      19.5735      0.00000
     18      21.0403      0.00000
     19      21.0403      0.00000
     20      21.2774      0.00000
     21      21.6429      0.00000
     22      22.2078      0.00000
     23      22.2078      0.00000
     24      23.9077      0.00000
     25      24.4200      0.00000
     26      26.8050      0.00000
     27      27.0647      0.00000
     28      27.0647      0.00000
     29      29.2727      0.00000
     30      29.6317      0.00000
     31      29.6317      0.00000
     32      29.9702      0.00000
     33      30.7381      0.00000
     34      30.7381      0.00000
     35      30.8504      0.00000
     36      31.7281      0.00000
     37      31.8317      0.00000
     38      32.2922      0.00000
     39      33.3212      0.00000
     40      33.3212      0.00000
     41      38.7754      0.00000
     42      38.8139      0.00000
     43      39.3379      0.00000
     44      39.3379      0.00000
     45      41.1598      0.00000
     46      41.7421      0.00000
     47      41.7421      0.00000
     48      44.0365      0.00000
     49      44.4664      0.00000
     50      44.8592      0.00000
     51      44.8592      0.00000
     52      45.8337      0.00000
     53      47.0164      0.00000
     54      47.5387      0.00000
     55      49.0683      0.00000
     56      49.0683      0.00000
     57      49.2518      0.00000
     58      49.4986      0.00000
     59      49.4986      0.00000
     60      50.2122      0.00000
     61      50.8956      0.00000
     62      51.0921      0.00000
     63      51.0921      0.00000
     64      51.5048      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.8632      2.00000
      2       3.3038      2.00000
      3       3.3038      2.00000
      4       3.4542      2.00000
      5       4.7916      2.00000
      6       4.9403      2.00000
      7       4.9403      2.00000
      8       6.3554      2.00000
      9      17.3510      0.00000
     10      17.3510      0.00000
     11      17.9373      0.00000
     12      18.6238      0.00000
     13      18.6238      0.00000
     14      18.8562      0.00000
     15      19.3660      0.00000
     16      19.9567      0.00000
     17      20.3187      0.00000
     18      20.5443      0.00000
     19      20.7090      0.00000
     20      20.7090      0.00000
     21      21.7091      0.00000
     22      21.9859      0.00000
     23      22.6449      0.00000
     24      22.6449      0.00000
     25      23.8270      0.00000
     26      25.3055      0.00000
     27      25.5431      0.00000
     28      25.5502      0.00000
     29      25.5502      0.00000
     30      26.3437      0.00000
     31      26.3437      0.00000
     32      27.1456      0.00000
     33      31.7704      0.00000
     34      32.3173      0.00000
     35      32.6906      0.00000
     36      32.6906      0.00000
     37      33.2875      0.00000
     38      34.0764      0.00000
     39      34.0764      0.00000
     40      34.6987      0.00000
     41      39.6545      0.00000
     42      39.6545      0.00000
     43      39.6562      0.00000
     44      40.5586      0.00000
     45      41.3309      0.00000
     46      41.3341      0.00000
     47      41.3341      0.00000
     48      41.7610      0.00000
     49      42.2425      0.00000
     50      42.4181      0.00000
     51      42.4181      0.00000
     52      42.6330      0.00000
     53      48.1648      0.00000
     54      48.2258      0.00000
     55      48.3900      0.00000
     56      48.3900      0.00000
     57      49.3110      0.00000
     58      50.3593      0.00000
     59      50.6359      0.00000
     60      51.1660      0.00000
     61      51.1661      0.00000
     62      51.8041      0.00000
     63      51.8902      0.00000
     64      52.0127      0.00000

 k-point    11 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.1915      2.00000
      2       2.7041      2.00000
      3       5.0375      2.00000
      4       5.0375      2.00000
      5       8.1737      1.93473
      6       8.1737      1.93473
      7       9.7661      0.00001
      8       9.7661      0.00001
      9      11.8834      0.00000
     10      12.4070      0.00000
     11      12.9580      0.00000
     12      12.9580      0.00000
     13      14.3985      0.00000
     14      15.6390      0.00000
     15      16.5168      0.00000
     16      18.6189      0.00000
     17      19.1231      0.00000
     18      19.2203      0.00000
     19      19.2203      0.00000
     20      20.0877      0.00000
     21      22.6316      0.00000
     22      22.6316      0.00000
     23      22.8791      0.00000
     24      25.2694      0.00000
     25      26.0817      0.00000
     26      26.5898      0.00000
     27      27.7306      0.00000
     28      30.4495      0.00000
     29      30.8839      0.00000
     30      31.2400      0.00000
     31      31.6784      0.00000
     32      31.6784      0.00000
     33      33.6498      0.00000
     34      33.6498      0.00000
     35      33.7554      0.00000
     36      34.6060      0.00000
     37      34.6060      0.00000
     38      34.7924      0.00000
     39      35.2555      0.00000
     40      35.4659      0.00000
     41      38.7705      0.00000
     42      39.1283      0.00000
     43      39.1283      0.00000
     44      40.3248      0.00000
     45      42.0484      0.00000
     46      42.0484      0.00000
     47      42.5640      0.00000
     48      42.6447      0.00000
     49      43.0647      0.00000
     50      43.0647      0.00000
     51      43.8131      0.00000
     52      43.8131      0.00000
     53      43.8665      0.00000
     54      44.6316      0.00000
     55      45.4780      0.00000
     56      45.4780      0.00000
     57      46.4512      0.00000
     58      47.1765      0.00000
     59      47.4240      0.00000
     60      47.6356      0.00000
     61      47.6356      0.00000
     62      48.4074      0.00000
     63      49.5698      0.00000
     64      49.5698      0.00000

 k-point    12 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.6913      2.00000
      2       2.7208      2.00000
      3       3.1853      2.00000
      4       5.5007      2.00000
      5       7.4155      1.99997
      6       8.8026      0.10430
      7       9.7191      0.00001
      8      10.1352      0.00000
      9      11.4182      0.00000
     10      12.4893      0.00000
     11      13.2603      0.00000
     12      13.4440      0.00000
     13      14.3190      0.00000
     14      15.6899      0.00000
     15      17.2430      0.00000
     16      17.5503      0.00000
     17      18.3383      0.00000
     18      19.6651      0.00000
     19      21.7463      0.00000
     20      22.0082      0.00000
     21      23.0302      0.00000
     22      23.1840      0.00000
     23      24.7871      0.00000
     24      25.0634      0.00000
     25      25.3340      0.00000
     26      25.9301      0.00000
     27      27.3232      0.00000
     28      27.9960      0.00000
     29      29.6900      0.00000
     30      29.8717      0.00000
     31      30.4072      0.00000
     32      31.9081      0.00000
     33      32.8025      0.00000
     34      32.8730      0.00000
     35      33.2405      0.00000
     36      33.3296      0.00000
     37      34.9015      0.00000
     38      35.0165      0.00000
     39      35.7465      0.00000
     40      36.1630      0.00000
     41      36.9935      0.00000
     42      37.1742      0.00000
     43      39.3996      0.00000
     44      40.1224      0.00000
     45      40.6774      0.00000
     46      41.6313      0.00000
     47      42.0920      0.00000
     48      42.1390      0.00000
     49      42.1950      0.00000
     50      43.4397      0.00000
     51      44.3520      0.00000
     52      44.4582      0.00000
     53      44.8458      0.00000
     54      46.5495      0.00000
     55      46.6135      0.00000
     56      47.1946      0.00000
     57      47.5775      0.00000
     58      47.8914      0.00000
     59      48.0801      0.00000
     60      49.3105      0.00000
     61      49.5108      0.00000
     62      49.6349      0.00000
     63      49.8599      0.00000
     64      50.8336      0.00000

 k-point    13 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.6965      2.00000
      2       0.7814      2.00000
      3       4.1408      2.00000
      4       5.5362      2.00000
      5       6.4953      2.00000
      6       7.8727      1.99668
      7       9.6935      0.00001
      8      11.0508      0.00000
      9      11.0974      0.00000
     10      12.4894      0.00000
     11      13.8575      0.00000
     12      14.1354      0.00000
     13      15.1446      0.00000
     14      15.2467      0.00000
     15      15.5512      0.00000
     16      19.1426      0.00000
     17      19.9092      0.00000
     18      20.5328      0.00000
     19      21.7105      0.00000
     20      21.9087      0.00000
     21      23.6928      0.00000
     22      23.7883      0.00000
     23      24.7699      0.00000
     24      25.2192      0.00000
     25      25.8362      0.00000
     26      26.7098      0.00000
     27      26.8745      0.00000
     28      27.9612      0.00000
     29      28.0023      0.00000
     30      29.4381      0.00000
     31      29.4466      0.00000
     32      30.2788      0.00000
     33      31.5072      0.00000
     34      31.8920      0.00000
     35      32.4039      0.00000
     36      33.4008      0.00000
     37      33.6115      0.00000
     38      33.9961      0.00000
     39      35.1288      0.00000
     40      36.2039      0.00000
     41      36.2243      0.00000
     42      37.2657      0.00000
     43      38.5751      0.00000
     44      39.9998      0.00000
     45      40.4812      0.00000
     46      42.0376      0.00000
     47      42.0489      0.00000
     48      42.4495      0.00000
     49      43.0028      0.00000
     50      43.8437      0.00000
     51      45.0109      0.00000
     52      45.1132      0.00000
     53      45.2120      0.00000
     54      45.5040      0.00000
     55      46.8505      0.00000
     56      47.5691      0.00000
     57      48.4397      0.00000
     58      48.4616      0.00000
     59      48.9493      0.00000
     60      50.0085      0.00000
     61      50.0940      0.00000
     62      50.5435      0.00000
     63      50.8832      0.00000
     64      51.6391      0.00000

 k-point    14 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.0859      2.00000
      2       0.5548      2.00000
      3       6.0665      2.00000
      4       6.0665      2.00000
      5       7.6269      1.99972
      6       7.6269      1.99972
      7       9.2391      0.00140
      8       9.2391      0.00140
      9      11.0667      0.00000
     10      11.0667      0.00000
     11      12.9904      0.00000
     12      14.5182      0.00000
     13      15.3411      0.00000
     14      16.2018      0.00000
     15      16.7538      0.00000
     16      16.8281      0.00000
     17      18.1660      0.00000
     18      20.0769      0.00000
     19      20.7585      0.00000
     20      21.4262      0.00000
     21      23.1998      0.00000
     22      23.1998      0.00000
     23      26.1804      0.00000
     24      26.1804      0.00000
     25      27.5929      0.00000
     26      27.5929      0.00000
     27      27.8339      0.00000
     28      29.3429      0.00000
     29      29.3706      0.00000
     30      30.1608      0.00000
     31      30.1608      0.00000
     32      30.7355      0.00000
     33      31.9014      0.00000
     34      32.0432      0.00000
     35      33.4685      0.00000
     36      34.6678      0.00000
     37      34.7553      0.00000
     38      34.7553      0.00000
     39      35.0168      0.00000
     40      36.2950      0.00000
     41      37.7608      0.00000
     42      38.2902      0.00000
     43      38.2902      0.00000
     44      38.7918      0.00000
     45      39.0893      0.00000
     46      41.1158      0.00000
     47      42.1005      0.00000
     48      42.1005      0.00000
     49      42.4828      0.00000
     50      42.4828      0.00000
     51      42.5095      0.00000
     52      43.6498      0.00000
     53      43.6498      0.00000
     54      44.5675      0.00000
     55      44.6136      0.00000
     56      44.6136      0.00000
     57      46.7276      0.00000
     58      47.4725      0.00000
     59      47.4725      0.00000
     60      48.6198      0.00000
     61      48.6198      0.00000
     62      48.8438      0.00000
     63      50.8178      0.00000
     64      51.6450      0.00000

 k-point    15 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.5898      2.00000
      2       1.0447      2.00000
      3       3.7838      2.00000
      4       5.3442      2.00000
      5       6.5865      2.00000
      6       8.1180      1.96207
      7       9.7883      0.00001
      8      10.7578      0.00000
      9      11.2300      0.00000
     10      12.2959      0.00000
     11      12.6588      0.00000
     12      13.8497      0.00000
     13      14.0547      0.00000
     14      15.3445      0.00000
     15      16.8891      0.00000
     16      19.3393      0.00000
     17      20.7175      0.00000
     18      21.1746      0.00000
     19      21.1967      0.00000
     20      22.6179      0.00000
     21      23.6033      0.00000
     22      23.7661      0.00000
     23      24.8472      0.00000
     24      25.4525      0.00000
     25      26.1206      0.00000
     26      26.6195      0.00000
     27      27.7113      0.00000
     28      27.9135      0.00000
     29      28.7634      0.00000
     30      30.0922      0.00000
     31      30.1755      0.00000
     32      31.2606      0.00000
     33      31.5009      0.00000
     34      31.7916      0.00000
     35      31.8199      0.00000
     36      32.9240      0.00000
     37      33.1883      0.00000
     38      33.9227      0.00000
     39      34.8427      0.00000
     40      35.1507      0.00000
     41      35.4473      0.00000
     42      37.9863      0.00000
     43      38.7691      0.00000
     44      39.1208      0.00000
     45      39.1359      0.00000
     46      41.7332      0.00000
     47      41.8803      0.00000
     48      42.6568      0.00000
     49      42.7084      0.00000
     50      43.7050      0.00000
     51      43.8749      0.00000
     52      44.1437      0.00000
     53      44.6737      0.00000
     54      44.7999      0.00000
     55      45.8096      0.00000
     56      47.2523      0.00000
     57      47.5201      0.00000
     58      47.9109      0.00000
     59      48.7675      0.00000
     60      50.0193      0.00000
     61      50.0847      0.00000
     62      50.8843      0.00000
     63      51.1882      0.00000
     64      51.7102      0.00000

 k-point    16 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.3969      2.00000
      2       1.8625      2.00000
      3       2.0191      2.00000
      4       3.4650      2.00000
      5       7.5083      1.99991
      6       8.9075      0.03784
      7       9.0555      0.00874
      8      10.4523      0.00000
      9      10.7333      0.00000
     10      12.1097      0.00000
     11      12.2545      0.00000
     12      13.6249      0.00000
     13      16.1575      0.00000
     14      17.3529      0.00000
     15      17.7154      0.00000
     16      19.7451      0.00000
     17      19.8898      0.00000
     18      21.9424      0.00000
     19      22.7100      0.00000
     20      22.8965      0.00000
     21      23.7916      0.00000
     22      23.8133      0.00000
     23      24.3014      0.00000
     24      25.8703      0.00000
     25      26.4307      0.00000
     26      26.4945      0.00000
     27      26.8296      0.00000
     28      27.0625      0.00000
     29      28.8514      0.00000
     30      28.8775      0.00000
     31      29.5383      0.00000
     32      29.6556      0.00000
     33      30.3650      0.00000
     34      31.3154      0.00000
     35      31.4535      0.00000
     36      32.2510      0.00000
     37      32.5798      0.00000
     38      33.2392      0.00000
     39      33.3979      0.00000
     40      33.4297      0.00000
     41      36.4926      0.00000
     42      37.4573      0.00000
     43      37.6717      0.00000
     44      37.8098      0.00000
     45      41.1728      0.00000
     46      41.2669      0.00000
     47      41.2831      0.00000
     48      41.9804      0.00000
     49      43.6247      0.00000
     50      45.0874      0.00000
     51      45.1933      0.00000
     52      45.9411      0.00000
     53      46.9221      0.00000
     54      47.5530      0.00000
     55      47.7384      0.00000
     56      47.8034      0.00000
     57      48.0480      0.00000
     58      48.0887      0.00000
     59      48.2621      0.00000
     60      50.4223      0.00000
     61      50.5804      0.00000
     62      50.6760      0.00000
     63      51.7397      0.00000
     64      52.0740      0.00000

 k-point    17 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.0955      2.00000
      2       1.5329      2.00000
      3       4.2508      2.00000
      4       4.2508      2.00000
      5       5.8826      2.00000
      6       5.8826      2.00000
      7       8.5357      0.88524
      8      10.0868      0.00000
      9      12.8783      0.00000
     10      12.8783      0.00000
     11      14.5412      0.00000
     12      14.5412      0.00000
     13      16.2060      0.00000
     14      17.1428      0.00000
     15      17.6268      0.00000
     16      18.2456      0.00000
     17      19.4332      0.00000
     18      21.5166      0.00000
     19      21.5969      0.00000
     20      21.5969      0.00000
     21      23.9469      0.00000
     22      25.2318      0.00000
     23      25.4049      0.00000
     24      25.6429      0.00000
     25      25.6429      0.00000
     26      25.8990      0.00000
     27      26.5866      0.00000
     28      28.0188      0.00000
     29      28.6930      0.00000
     30      28.6930      0.00000
     31      28.9486      0.00000
     32      30.3572      0.00000
     33      30.3572      0.00000
     34      30.5452      0.00000
     35      31.4459      0.00000
     36      31.4459      0.00000
     37      31.8685      0.00000
     38      32.9749      0.00000
     39      32.9749      0.00000
     40      34.8676      0.00000
     41      37.1315      0.00000
     42      40.3019      0.00000
     43      40.3019      0.00000
     44      40.9880      0.00000
     45      40.9880      0.00000
     46      41.0053      0.00000
     47      41.3202      0.00000
     48      42.0688      0.00000
     49      44.0010      0.00000
     50      44.2031      0.00000
     51      44.7105      0.00000
     52      45.1122      0.00000
     53      45.2567      0.00000
     54      45.2567      0.00000
     55      46.9235      0.00000
     56      47.5095      0.00000
     57      47.6971      0.00000
     58      47.6971      0.00000
     59      48.3151      0.00000
     60      48.3318      0.00000
     61      49.3551      0.00000
     62      49.3551      0.00000
     63      51.8579      0.00000
     64      51.8579      0.00000

 k-point    18 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.8876      2.00000
      2       2.3473      2.00000
      3       2.5030      2.00000
      4       3.9301      2.00000
      5       5.2623      2.00000
      6       6.6672      2.00000
      7       6.8178      2.00000
      8       8.2291      1.88907
      9      13.8360      0.00000
     10      15.1412      0.00000
     11      15.2768      0.00000
     12      16.6083      0.00000
     13      16.6164      0.00000
     14      17.7799      0.00000
     15      18.1316      0.00000
     16      20.1361      0.00000
     17      20.2880      0.00000
     18      20.8572      0.00000
     19      21.7305      0.00000
     20      22.2558      0.00000
     21      22.2998      0.00000
     22      22.7776      0.00000
     23      23.9418      0.00000
     24      24.3358      0.00000
     25      25.0054      0.00000
     26      26.9683      0.00000
     27      27.2454      0.00000
     28      27.5677      0.00000
     29      27.7428      0.00000
     30      28.3805      0.00000
     31      29.0308      0.00000
     32      29.3867      0.00000
     33      29.5054      0.00000
     34      29.5521      0.00000
     35      30.1613      0.00000
     36      31.4956      0.00000
     37      32.2501      0.00000
     38      32.5634      0.00000
     39      33.5867      0.00000
     40      34.3379      0.00000
     41      38.7327      0.00000
     42      38.8303      0.00000
     43      39.3176      0.00000
     44      39.8765      0.00000
     45      42.1537      0.00000
     46      42.2697      0.00000
     47      42.6320      0.00000
     48      43.0394      0.00000
     49      43.5444      0.00000
     50      43.9201      0.00000
     51      44.2481      0.00000
     52      44.8366      0.00000
     53      45.9296      0.00000
     54      46.5005      0.00000
     55      46.7967      0.00000
     56      47.2324      0.00000
     57      47.4055      0.00000
     58      49.4187      0.00000
     59      49.5742      0.00000
     60      49.7311      0.00000
     61      50.8886      0.00000
     62      51.2767      0.00000
     63      51.3517      0.00000
     64      51.7820      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.427  14.360  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.360  24.473  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.991   0.000   0.000   5.734   0.000   0.000
 -0.000  -0.000   0.000   1.991   0.000   0.000   5.734   0.000
  0.000   0.000   0.000   0.000   1.991   0.000   0.000   5.734
 -0.000  -0.000   5.734   0.000   0.000  16.435   0.000   0.000
 -0.000  -0.000   0.000   5.734   0.000   0.000  16.434   0.000
  0.000   0.000   0.000   0.000   5.734   0.000   0.000  16.435
 total augmentation occupancy for first ion, spin component:           1
  3.601  -0.932   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.932   0.307   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.168   0.000   0.000  -0.077   0.000   0.000
 -0.000   0.000   0.000   1.200   0.000   0.000  -0.078  -0.000
  0.000   0.000  -0.000  -0.000   1.168   0.000   0.000  -0.077
  0.000   0.000  -0.077   0.000   0.000   0.006  -0.000   0.000
  0.000   0.000   0.000  -0.078  -0.000  -0.000   0.006   0.000
  0.000   0.000  -0.000  -0.000  -0.077  -0.000  -0.000   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0246: real time    0.0279
    FORLOC:  cpu time    0.2121: real time    0.2140
    FORNL :  cpu time    0.0060: real time    0.0061
    STRESS:  cpu time    0.0837: real time    0.0844
    FORCOR:  cpu time    0.0429: real time    0.0558
    FORHAR:  cpu time    0.0126: real time    0.0159
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.85810    -0.85810    -0.85810
  Ewald     -99.88312   -99.88312   -99.47395     0.00000    -0.00000    -0.00000
  Hartree     0.17274     0.17274     0.10580    -0.00000    -0.00000    -0.00000
  E(xc)     -34.81597   -34.81597   -34.90134    -0.00000    -0.00000     0.00000
  Local       2.47203     2.47203     1.82671    -0.00000     0.00000    -0.00000
  n-local    75.40432    77.35654    77.44440     0.68440     1.22960     0.58380
  augment    -4.00321    -4.00321    -4.05038     0.00000     0.00000     0.00000
  Kinetic    60.01982    64.45154    61.99149    -1.64996    -6.86682     0.19880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.70048     1.70048     2.08463     0.00000     0.00000     0.00000
  in kB      43.50246    43.50246    53.32995     0.00000     0.00000     0.00000
  external pressure =       46.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       62.63
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  3.837707267     0.000000000  0.000000000  0.260572245

  length of vectors
     4.039691860  4.039691860  3.837707267     0.247543633  0.247543633  0.260572245


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E-14 0.183E-15 -.639E-15   -.148E-14 -.465E-15 -.227E-15   -.115E-26 -.782E-27 -.152E-26   0.134E-14 0.387E-17 0.936E-16
   0.172E-14 -.247E-14 -.442E-14   -.147E-14 0.932E-15 0.358E-15   0.838E-27 0.694E-26 -.104E-26   0.138E-14 0.103E-17 -.931E-16
   -.579E-14 0.994E-15 -.251E-13   0.142E-14 -.896E-15 0.368E-15   0.121E-25 0.339E-26 0.467E-26   -.130E-14 -.513E-17 -.102E-15
   -.526E-14 0.653E-14 0.118E-13   0.143E-14 0.501E-15 -.120E-15   -.181E-26 0.141E-26 -.214E-26   -.133E-14 0.340E-17 0.959E-16
 -----------------------------------------------------------------------------------------------
   -.785E-14 0.524E-14 -.183E-13   -.101E-15 0.718E-16 0.379E-15   0.999E-26 0.110E-25 -.228E-28   0.796E-16 0.316E-17 -.561E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000000
      0.00000      2.01985      1.91885         0.000000     -0.000000     -0.000000
      2.01985      0.00000      1.91885        -0.000000      0.000000     -0.000000
      2.01985      2.01985      0.00000         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.94309890 eV

  energy  without entropy=      -14.90419924  energy(sigma->0) =      -14.92364907
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1118542E-02 0.112E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.9823919E+01-0.982E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0640


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/  7
  Displacement:        2/  2
  Total:               6/ 14
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8575531976
 B/A-ratio  =     0.6896551724
 C/A-ratio  =     1.5741672015
 COS(beta)  =    -0.9532624800
  
  Lattice vectors:
  
 A1 = (  -4.0396918604,  -4.2416764535,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (   8.0793837209,   4.4436610465,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.0198459302,   2.0198459302)
 A2 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 A3 = (  -2.0198459302,  -6.1605300872,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.0198459302,   2.0198459302)
 A2 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 A3 = (  -2.0198459302,  -6.1605300872,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
 -0.416667  0.083333  0.083333      4.000000
 -0.250000  0.083333  0.083333      4.000000
 -0.083333  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
 -0.416667  0.250000  0.083333      4.000000
 -0.250000  0.250000  0.083333      4.000000
 -0.083333  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
 -0.416667  0.416667  0.083333      4.000000
 -0.250000  0.416667  0.083333      4.000000
 -0.083333  0.416667  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
 -0.416667  0.083333  0.250000      4.000000
 -0.250000  0.083333  0.250000      4.000000
 -0.083333  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
 -0.416667  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 -0.083333  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
 -0.416667  0.416667  0.250000      4.000000
 -0.250000  0.416667  0.250000      4.000000
 -0.083333  0.416667  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
 -0.416667  0.083333  0.416667      4.000000
 -0.250000  0.083333  0.416667      4.000000
 -0.083333  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
 -0.416667  0.250000  0.416667      4.000000
 -0.250000  0.250000  0.416667      4.000000
 -0.083333  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
 -0.416667  0.416667  0.416667      4.000000
 -0.250000  0.416667  0.416667      4.000000
 -0.083333  0.416667  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.019597  0.020629  0.020629      4.000000
  0.060854  0.020629  0.020629      4.000000
  0.102112  0.020629  0.020629      4.000000
 -0.104175  0.020629  0.020629      4.000000
 -0.062917  0.020629  0.020629      4.000000
 -0.021660  0.020629  0.020629      4.000000
  0.017534  0.061886  0.020629      4.000000
  0.058792  0.061886  0.020629      4.000000
  0.100049  0.061886  0.020629      4.000000
 -0.106237  0.061886  0.020629      4.000000
 -0.064980  0.061886  0.020629      4.000000
 -0.023723  0.061886  0.020629      4.000000
  0.015471  0.103143  0.020629      4.000000
  0.056729  0.103143  0.020629      4.000000
  0.097986  0.103143  0.020629      4.000000
 -0.108300  0.103143  0.020629      4.000000
 -0.067043  0.103143  0.020629      4.000000
 -0.025786  0.103143  0.020629      4.000000
  0.019597  0.020629  0.061886      4.000000
  0.060854  0.020629  0.061886      4.000000
  0.102112  0.020629  0.061886      4.000000
 -0.104175  0.020629  0.061886      4.000000
 -0.062917  0.020629  0.061886      4.000000
 -0.021660  0.020629  0.061886      4.000000
  0.017534  0.061886  0.061886      4.000000
  0.058792  0.061886  0.061886      4.000000
  0.100049  0.061886  0.061886      4.000000
 -0.106237  0.061886  0.061886      4.000000
 -0.064980  0.061886  0.061886      4.000000
 -0.023723  0.061886  0.061886      4.000000
  0.015471  0.103143  0.061886      4.000000
  0.056729  0.103143  0.061886      4.000000
  0.097986  0.103143  0.061886      4.000000
 -0.108300  0.103143  0.061886      4.000000
 -0.067043  0.103143  0.061886      4.000000
 -0.025786  0.103143  0.061886      4.000000
  0.019597  0.020629  0.103143      4.000000
  0.060854  0.020629  0.103143      4.000000
  0.102112  0.020629  0.103143      4.000000
 -0.104175  0.020629  0.103143      4.000000
 -0.062917  0.020629  0.103143      4.000000
 -0.021660  0.020629  0.103143      4.000000
  0.017534  0.061886  0.103143      4.000000
  0.058792  0.061886  0.103143      4.000000
  0.100049  0.061886  0.103143      4.000000
 -0.106237  0.061886  0.103143      4.000000
 -0.064980  0.061886  0.103143      4.000000
 -0.023723  0.061886  0.103143      4.000000
  0.015471  0.103143  0.103143      4.000000
  0.056729  0.103143  0.103143      4.000000
  0.097986  0.103143  0.103143      4.000000
 -0.108300  0.103143  0.103143      4.000000
 -0.067043  0.103143  0.103143      4.000000
 -0.025786  0.103143  0.103143      4.000000
 
    WAVPRE:  cpu time    0.0730: real time    0.0895
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0073: real time    0.0074
    ORTHCH:  cpu time    0.7854: real time    0.9815
     LOOP+:  cpu time   28.1297: real time   31.3179


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0648
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time   19.2314: real time   21.0937
       DOS:  cpu time    0.0043: real time    0.0047
    CHARGE:  cpu time    0.0164: real time    0.0188
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   19.3042: real time   21.1862

 eigenvalue-minimisations  : 12608
 total energy-change (2. order) :-0.2871241E-01  (-0.1813882E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1564696 magnetization 

 Broyden mixing:
  rms(total) = 0.73057E-01    rms(broyden)= 0.73057E-01
  rms(prec ) = 0.17570E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44603184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.43356649
  PAW double counting   =       617.06048082     -489.32986869
  entropy T*S    EENTRO =        -0.06116392
  eigenvalues    EBANDS =        42.99921568
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97181093 eV

  energy without entropy =      -14.91064701  energy(sigma->0) =      -14.94122897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0949
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    8.7313: real time    9.8803
       DOS:  cpu time    0.0043: real time    0.0047
    CHARGE:  cpu time    0.0168: real time    0.0189
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    8.8376: real time   10.0037

 eigenvalue-minimisations  :  7360
 total energy-change (2. order) : 0.9463019E-02  (-0.6491224E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1556170 magnetization 

 Broyden mixing:
  rms(total) = 0.41330E-01    rms(broyden)= 0.41330E-01
  rms(prec ) = 0.10276E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2069
  2.2069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.43862922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.46183892
  PAW double counting   =       588.46396221     -460.72066546
  entropy T*S    EENTRO =        -0.06102705
  eigenvalues    EBANDS =        43.01672702
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96234791 eV

  energy without entropy =      -14.90132086  energy(sigma->0) =      -14.93183438


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0942
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   19.6698: real time   21.5814
       DOS:  cpu time    0.0044: real time    0.0048
    CHARGE:  cpu time    0.0168: real time    0.0191
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   19.7741: real time   21.7042

 eigenvalue-minimisations  : 12480
 total energy-change (2. order) : 0.5164107E-02  (-0.7689641E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1546803 magnetization 

 Broyden mixing:
  rms(total) = 0.57690E-02    rms(broyden)= 0.57690E-02
  rms(prec ) = 0.81779E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1051
  1.7596  2.4505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44735091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.49998511
  PAW double counting   =       556.50476869     -428.74194114
  entropy T*S    EENTRO =        -0.06082073
  eigenvalues    EBANDS =        43.04902188
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95718380 eV

  energy without entropy =      -14.89636308  energy(sigma->0) =      -14.92677344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0938
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    9.9854: real time   11.2326
       DOS:  cpu time    0.0041: real time    0.0044
    CHARGE:  cpu time    0.0166: real time    0.0187
    MIXING:  cpu time    0.2377: real time    0.2397
    --------------------------------------------
      LOOP:  cpu time   10.3246: real time   11.5912

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) : 0.2194901E-04  (-0.2209574E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545901 magnetization 

 Broyden mixing:
  rms(total) = 0.20568E-02    rms(broyden)= 0.20568E-02
  rms(prec ) = 0.25485E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0313
  0.9528  2.7524  2.3888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44539311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50509541
  PAW double counting   =       561.72538326     -433.95999816
  entropy T*S    EENTRO =        -0.06082136
  eigenvalues    EBANDS =        43.04963942
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95716185 eV

  energy without entropy =      -14.89634049  energy(sigma->0) =      -14.92675117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0947
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   18.9537: real time   20.7334
       DOS:  cpu time    0.0042: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   19.0397: real time   20.8345

 eigenvalue-minimisations  : 12416
 total energy-change (2. order) : 0.2920339E-05  (-0.1494770E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545901 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44442330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50692061
  PAW double counting   =       564.43432566     -436.66808019
  entropy T*S    EENTRO =        -0.06082322
  eigenvalues    EBANDS =        43.04963922
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715893 eV

  energy without entropy =      -14.89633571  energy(sigma->0) =      -14.92674732


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6129       2 -72.6129       3 -72.6129       4 -72.6129
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9490      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9495      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7870      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0879      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7239      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7135      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0487      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68343
      6       7.9488      1.06830
      7       8.5349      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3324      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2358      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4272      0.00000
     43      38.0269      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6771      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6140      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8518      0.00000
     23      23.4129      0.00000
     24      23.6590      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9206      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9887      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4454      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8268      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4644      0.00000
     58      45.6940      0.00000
     59      45.9588      0.00000
     60      47.1806      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8247      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1813      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5376      0.00000
     30      29.1962      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3136      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7830      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9186      0.00000
     58      45.9280      0.00000
     59      46.6631      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1801      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3258      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8414      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0109      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6778      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4314      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8875      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2938      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1283      0.00000
     64      50.1880      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6849      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8482      0.00000
     25      24.8738      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5685      0.00000
     36      30.5963      0.00000
     37      31.2118      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5849      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5077      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9115      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3975      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9321      0.00000
     15      16.7058      0.00000
     16      16.7215      0.00000
     17      17.4004      0.00000
     18      18.7823      0.00000
     19      19.7540      0.00000
     20      22.5601      0.00000
     21      22.9321      0.00000
     22      23.0332      0.00000
     23      23.2003      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8351      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1707      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9213      0.00000
     57      45.9558      0.00000
     58      46.3634      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8062      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01119
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4581      0.00000
     11      14.0715      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8442      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4725      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2496      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6723      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2776      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2566      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3710      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5702      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4625      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7784      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3835      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2880      0.00000
     55      45.8772      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6569      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6692      2.00000
      8       5.5677      2.00000
      9      16.5117      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2905      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1726      0.00000
     28      24.4525      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7024      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4402      0.00000
     41      37.6619      0.00000
     42      38.5482      0.00000
     43      38.5506      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8899      0.00000
     56      46.8941      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3927      0.00000
     63      50.3954      0.00000
     64      50.7176      0.00000

 k-point    11 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5241      1.97533
      7       8.9858      0.00007
      8       9.2264      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6059      0.00000
     18      18.3528      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2405      0.00000
     24      24.8842      0.00000
     25      25.6005      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8884      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0952      0.00000
     41      36.2939      0.00000
     42      37.6057      0.00000
     43      37.9317      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5717      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8275      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8932      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point    12 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03896
      6       8.1460      0.27513
      7       9.0618      0.00003
      8       9.5884      0.00000
      9      10.7398      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2621      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8576      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7309      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9826      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2035      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5167      0.00000

 k-point    13 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2726      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2638      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6318      0.00000
     15      14.9152      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3443      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5788      0.00000
     50      41.9909      0.00000
     51      42.0476      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0836      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.1797      0.00000

 k-point    14 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7909      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74447
      6       7.9497      1.06350
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8743      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7175      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0727      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4513      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point    15 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5618      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2022      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2128      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3690      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7294      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1769      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6702      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point    16 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6447      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6359      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9503      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1993      0.00000
     30      28.5179      0.00000
     31      29.8828      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6558      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4538      0.00000
     45      39.4582      0.00000
     46      39.7397      0.00000
     47      40.1890      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0868      0.00000
     61      46.9315      0.00000
     62      47.0643      0.00000
     63      48.7392      0.00000
     64      49.8250      0.00000

 k-point    17 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03432
      6       8.1239      0.33202
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8096      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8434      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2439      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point    18 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0007      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8618      0.00025
      9      10.5051      0.00000
     10      10.9979      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2473      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1101      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1426      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5148      0.00000
     48      41.1432      0.00000
     49      41.3227      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4802      0.00000
     58      45.6779      0.00000
     59      45.9480      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4909      0.00000
     64      48.6346      0.00000

 k-point    19 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72096
      7       9.3280      0.00000
      8      10.7030      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1556      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9234      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4229      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4805      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0001      0.00000
     60      48.2750      0.00000
     61      48.5096      0.00000
     62      48.7083      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    20 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5525      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2732      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8325      0.00000
     52      44.3094      0.00000
     53      44.7422      0.00000
     54      44.7524      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.6119      0.00000

 k-point    21 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1829      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5641      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2394      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0864      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0431      0.00000
     37      32.3770      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7084      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4761      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5974      0.00000
     64      49.7485      0.00000

 k-point    22 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0893      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0831      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7853      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9320      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4059      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5359      0.00000
     51      41.6341      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9132      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6983      0.00000
     64      49.1050      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4466      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30036
      6       7.9264      1.17849
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4499      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4437      0.00000
     21      20.9245      0.00000
     22      20.9491      0.00000
     23      21.5171      0.00000
     24      22.7974      0.00000
     25      24.1391      0.00000
     26      26.1869      0.00000
     27      27.4357      0.00000
     28      28.8193      0.00000
     29      29.3433      0.00000
     30      29.3507      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4754      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6103      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4052      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7922      0.00000
     63      48.7487      0.00000
     64      48.7924      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2398      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9218      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0450      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8980      0.00000
     64      48.9516      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9750      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1982      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5939      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3362      0.00000
     52      43.8123      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9440      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2432      0.00000
     64      49.4415      0.00000

 k-point    26 :      -0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67733
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4746      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3981      0.00000
     25      25.4966      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1074      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0925      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6278      0.00000
     53      43.1647      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1057      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    27 :      -0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4263      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6506      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6389      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3422      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4323      0.00000
     33      31.4610      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5138      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9395      0.00000

 k-point    28 :      -0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84834
      6       8.0164      0.73684
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4384      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6019      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0666      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4326      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5921      0.00000
     49      41.8273      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1102      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point    29 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2938      0.07020
      7       8.9818      0.00007
      8       9.6771      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1509      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3078      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9601      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9967      0.00000

 k-point    30 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10827
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9559      0.00000
     13      15.5351      0.00000
     14      16.0335      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0355      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6071      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9591      0.00000
     45      39.7033      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4509      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point    31 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8044      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2498      0.00000
     13      15.0949      0.00000
     14      15.1150      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1493      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2967      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9233      0.00000
     35      32.7335      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1024      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8341      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3060      0.00000
     64      49.3069      0.00000

 k-point    32 :      -0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5673      0.00000
     21      22.3420      0.00000
     22      22.3869      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4592      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9746      0.00000
     38      33.3800      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3635      0.00000
     64      48.9848      0.00000

 k-point    33 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9712      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2088      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1768      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9856      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0703      0.00000
     23      23.4929      0.00000
     24      24.2368      0.00000
     25      24.4937      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3103      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6089      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2248      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point    34 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4725      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8017      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6633      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2401      0.00000
     44      39.2883      0.00000
     45      39.6759      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3682      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6750      0.00000
     55      44.7623      0.00000
     56      46.0672      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0602      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6504      0.00000

 k-point    35 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7984      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62256
      9      13.6653      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4194      0.00000
     23      22.4581      0.00000
     24      22.7877      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7766      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8510      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9820      0.00000
     41      37.2274      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7445      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3394      0.00000
     62      49.5357      0.00000
     63      49.5453      0.00000
     64      49.8697      0.00000

 k-point    36 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9059      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2449      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9670      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5338      0.00000
     33      29.0471      0.00000
     34      29.5424      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4409      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3975      0.00000
     61      47.4528      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point    37 :      -0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71952
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7493      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5569      0.00000
     46      40.7849      0.00000
     47      40.9267      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6368      0.00000
     53      43.0927      0.00000
     54      43.3866      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
     58      46.6750      0.00000
     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0859      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8147      0.00040
      8       8.8379      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5326      0.00000
     19      19.2326      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2053      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0219      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8418      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3137      0.00000
     46      38.9046      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9018      0.00000
     61      47.5699      0.00000
     62      47.5939      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5179      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55554
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1491      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5155      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7944      0.00000
     22      22.5023      0.00000
     23      23.0951      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2682      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7302      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      49.9931      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0721      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9688      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0370      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2451      0.00000

 k-point    41 :      -0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06943
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3369      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1273      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7757      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1893      0.00000
     56      46.1922      0.00000
     57      46.4288      0.00000
     58      46.7919      0.00000
     59      46.9772      0.00000
     60      48.0551      0.00000
     61      49.4370      0.00000
     62      49.5953      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000

 k-point    42 :      -0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9060      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1868      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9976      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6399      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3838      0.00000
     36      31.5630      0.00000
     37      32.1266      0.00000
     38      32.3440      0.00000
     39      34.1787      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2416      0.00000
     50      41.9006      0.00000
     51      42.0844      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2606      0.00000
     63      49.4632      0.00000
     64      49.9567      0.00000

 k-point    43 :      -0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0506      2.00000
      3       5.6872      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3604      0.00000
     18      18.4780      0.00000
     19      20.2115      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7867      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4368      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2670      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8376      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5018      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point    44 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60590
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5701      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8721      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5660      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1949      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8758      0.00000
     64      50.0042      0.00000

 k-point    45 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5030      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5363      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1680      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7821      0.00000
     38      31.9968      0.00000
     39      32.0103      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1995      0.00000
     57      46.1780      0.00000
     58      46.2403      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9256      0.00000
     62      48.9302      0.00000
     63      48.9940      0.00000
     64      49.5109      0.00000

 k-point    46 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0924      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7011      0.00000
     15      16.7360      0.00000
     16      18.5623      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5029      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2008      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9743      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8163      0.00000
     58      47.6693      0.00000
     59      47.7874      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5053      0.00000

 k-point    47 :      -0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33721
      9      13.9657      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4104      0.00000
     21      20.9694      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5364      0.00000
     26      26.2664      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4393      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3134      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9104      0.00000
     50      42.6775      0.00000
     51      42.8738      0.00000
     52      44.3999      0.00000
     53      45.1219      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8113      0.00000
     63      50.0726      0.00000
     64      50.1471      0.00000

 k-point    48 :      -0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00163
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5259      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5424      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1852      0.00000
     42      38.2197      0.00000
     43      38.2248      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5710      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0025      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2448      0.00000
     60      47.5340      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0426      0.00000

 k-point    49 :      -0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9016      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3205      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8577      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5423      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0674      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1472      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4940      0.00000
     64      49.9532      0.00000

 k-point    50 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22375
      7       8.8602      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8422      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9910      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6666      0.00000
     51      43.6461      0.00000
     52      44.2454      0.00000
     53      45.0372      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2838      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2510      0.00000

 k-point    51 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5674      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1945      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1693      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0278      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1978      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0512      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5686      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    52 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0318      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6921      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4552      0.00000
     39      32.5157      0.00000
     40      32.5307      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3907      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4807      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5110      0.00000

 k-point    53 :      -0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35010
      9      13.9361      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6710      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5443      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6843      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8515      0.00000
     42      37.3129      0.00000
     43      37.3561      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8574      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8377      0.00000
     63      50.0771      0.00000
     64      50.1412      0.00000

 k-point    54 :      -0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2819      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7908      0.00000
     14      15.8889      0.00000
     15      16.4142      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2894      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5989      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3329      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5601      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1797      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4672      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988  -0.000   0.000   5.731  -0.000   0.000
 -0.000  -0.000  -0.000   1.988   0.000  -0.000   5.731   0.000
 -0.000   0.000   0.000   0.000   1.988   0.000   0.000   5.731
 -0.000  -0.000   5.731  -0.000   0.000  16.437  -0.000   0.000
 -0.000  -0.000  -0.000   5.731   0.000  -0.000  16.437   0.000
 -0.000   0.000   0.000   0.000   5.731   0.000   0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.365  -0.830   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.830   0.273   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.103  -0.000  -0.043  -0.070   0.000   0.003
  0.000   0.000   0.000   1.107   0.000  -0.000  -0.070  -0.000
  0.000   0.000  -0.043   0.000   1.107   0.003   0.000  -0.071
 -0.000   0.000  -0.070   0.000   0.003   0.005   0.000  -0.000
  0.000  -0.000  -0.000  -0.070   0.000  -0.000   0.005   0.000
  0.000   0.000   0.003  -0.000  -0.071  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0169: real time    0.0204
    FORLOC:  cpu time    0.0014: real time    0.0015
    FORNL :  cpu time    0.0166: real time    0.0168
    STRESS:  cpu time    0.2469: real time    0.2494
    FORCOR:  cpu time    0.0422: real time    0.0547
    FORHAR:  cpu time    0.0125: real time    0.0158
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -97.78704   -98.07576   -98.23691    -3.04331     0.00000     0.00000
  Hartree     0.14834     0.14577     0.15029    -0.00300    -0.00000    -0.00000
  E(xc)     -34.28501   -34.27903   -34.27179     0.08743     0.00000    -0.00000
  Local       1.14596     1.42116     1.51280     3.03527    -0.00000     0.00000
  n-local    75.72578    75.66079    75.57062    -0.98929     0.67332    -0.13775
  augment    -4.12228    -4.11834    -4.12610     0.04741     0.00000     0.00000
  Kinetic    60.05458    60.00911    60.50310    -0.06682    -3.17852     0.29564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06514    -0.05147     0.28680    -0.93229     0.00000     0.00000
  in kB       1.58322    -1.25096     6.97020   -22.65783     0.00000     0.00000
  external pressure =        2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.201984593  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000    -0.012377182  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.044738323  4.039691860  4.039691860     0.247543633  0.247852870  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.109E-14 0.815E-15 -.809E-15   -.461E-15 -.132E-14 -.542E-15   -.321E-26 0.875E-27 0.199E-26   0.834E-15 -.111E-16 0.118E-15
   -.481E-15 -.374E-14 -.503E-14   -.537E-15 0.165E-14 0.988E-15   -.364E-26 0.695E-27 0.469E-26   0.797E-15 0.785E-17 -.110E-15
   -.416E-14 0.638E-16 -.343E-13   0.649E-15 -.157E-14 -.222E-15   0.309E-26 -.434E-27 0.304E-26   -.815E-15 -.237E-16 -.115E-15
   -.983E-14 0.123E-14 0.495E-14   0.573E-15 0.140E-14 -.333E-16   0.356E-26 0.434E-26 0.655E-26   -.775E-15 0.346E-16 0.103E-15
 -----------------------------------------------------------------------------------------------
   -.156E-13 -.163E-14 -.352E-13   0.224E-15 0.159E-15 0.191E-15   -.192E-27 0.548E-26 0.163E-25   0.414E-16 0.763E-17 -.334E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      0.00000      2.01985      2.01985        -0.000000     -0.000000     -0.000000
      2.01985      0.10099      2.01985        -0.000000     -0.000000      0.000000
      2.01985      2.12084      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715893 eV

  energy  without entropy=      -14.89633571  energy(sigma->0) =      -14.92674732
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1406003E-01-0.141E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5140451E+01 0.514E+01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0653


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/  7
  Displacement:        1/  2
  Total:               7/ 14
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.5719931261
 B/A-ratio  =     0.7249994336
 C/A-ratio  =     1.5900478922
 COS(beta)  =    -0.9437810254
  
  Lattice vectors:
  
 A1 = (  -4.0396918604,  -3.8377072674,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0396918604)
 A3 = (   8.0793837209,   3.6357226744,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.0198459302,  -2.0198459302)
 A2 = (   0.0000000000,  -2.0198459302,   2.0198459302)
 A3 = (  -2.0198459302,   6.1605300872,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -2.0198459302,  -2.0198459302)
 A2 = (   0.0000000000,  -2.0198459302,   2.0198459302)
 A3 = (  -2.0198459302,   6.1605300872,   0.0000000000)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
 -0.416667  0.083333  0.083333      4.000000
 -0.250000  0.083333  0.083333      4.000000
 -0.083333  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
 -0.416667  0.250000  0.083333      4.000000
 -0.250000  0.250000  0.083333      4.000000
 -0.083333  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
 -0.416667  0.416667  0.083333      4.000000
 -0.250000  0.416667  0.083333      4.000000
 -0.083333  0.416667  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
 -0.416667  0.083333  0.250000      4.000000
 -0.250000  0.083333  0.250000      4.000000
 -0.083333  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
 -0.416667  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 -0.083333  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
 -0.416667  0.416667  0.250000      4.000000
 -0.250000  0.416667  0.250000      4.000000
 -0.083333  0.416667  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
 -0.416667  0.083333  0.416667      4.000000
 -0.250000  0.083333  0.416667      4.000000
 -0.083333  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
 -0.416667  0.250000  0.416667      4.000000
 -0.250000  0.250000  0.416667      4.000000
 -0.083333  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
 -0.416667  0.416667  0.416667      4.000000
 -0.250000  0.416667  0.416667      4.000000
 -0.083333  0.416667  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021660  0.020629  0.020629      4.000000
  0.062917  0.020629  0.020629      4.000000
  0.104175  0.020629  0.020629      4.000000
 -0.102112  0.020629  0.020629      4.000000
 -0.060854  0.020629  0.020629      4.000000
 -0.019597  0.020629  0.020629      4.000000
  0.023723  0.061886  0.020629      4.000000
  0.064980  0.061886  0.020629      4.000000
  0.106237  0.061886  0.020629      4.000000
 -0.100049  0.061886  0.020629      4.000000
 -0.058792  0.061886  0.020629      4.000000
 -0.017534  0.061886  0.020629      4.000000
  0.025786  0.103143  0.020629      4.000000
  0.067043  0.103143  0.020629      4.000000
  0.108300  0.103143  0.020629      4.000000
 -0.097986  0.103143  0.020629      4.000000
 -0.056729  0.103143  0.020629      4.000000
 -0.015471  0.103143  0.020629      4.000000
  0.021660  0.020629  0.061886      4.000000
  0.062917  0.020629  0.061886      4.000000
  0.104175  0.020629  0.061886      4.000000
 -0.102112  0.020629  0.061886      4.000000
 -0.060854  0.020629  0.061886      4.000000
 -0.019597  0.020629  0.061886      4.000000
  0.023723  0.061886  0.061886      4.000000
  0.064980  0.061886  0.061886      4.000000
  0.106237  0.061886  0.061886      4.000000
 -0.100049  0.061886  0.061886      4.000000
 -0.058792  0.061886  0.061886      4.000000
 -0.017534  0.061886  0.061886      4.000000
  0.025786  0.103143  0.061886      4.000000
  0.067043  0.103143  0.061886      4.000000
  0.108300  0.103143  0.061886      4.000000
 -0.097986  0.103143  0.061886      4.000000
 -0.056729  0.103143  0.061886      4.000000
 -0.015471  0.103143  0.061886      4.000000
  0.021660  0.020629  0.103143      4.000000
  0.062917  0.020629  0.103143      4.000000
  0.104175  0.020629  0.103143      4.000000
 -0.102112  0.020629  0.103143      4.000000
 -0.060854  0.020629  0.103143      4.000000
 -0.019597  0.020629  0.103143      4.000000
  0.023723  0.061886  0.103143      4.000000
  0.064980  0.061886  0.103143      4.000000
  0.106237  0.061886  0.103143      4.000000
 -0.100049  0.061886  0.103143      4.000000
 -0.058792  0.061886  0.103143      4.000000
 -0.017534  0.061886  0.103143      4.000000
  0.025786  0.103143  0.103143      4.000000
  0.067043  0.103143  0.103143      4.000000
  0.108300  0.103143  0.103143      4.000000
 -0.097986  0.103143  0.103143      4.000000
 -0.056729  0.103143  0.103143      4.000000
 -0.015471  0.103143  0.103143      4.000000
 
    WAVPRE:  cpu time    0.0556: real time    0.0975
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0077: real time    0.0078
    ORTHCH:  cpu time    0.7993: real time    0.9790
     LOOP+:  cpu time   78.5745: real time   86.8796


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0631
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   18.5352: real time   20.3496
       DOS:  cpu time    0.0044: real time    0.0047
    CHARGE:  cpu time    0.0168: real time    0.0189
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   18.6082: real time   20.4408

 eigenvalue-minimisations  : 12224
 total energy-change (2. order) :-0.3668976E-01  (-0.1794882E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1550054 magnetization 

 Broyden mixing:
  rms(total) = 0.10111E+00    rms(broyden)= 0.10111E+00
  rms(prec ) = 0.27128E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44310213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50933790
  PAW double counting   =       564.99444685     -437.22825569
  entropy T*S    EENTRO =        -0.06138634
  eigenvalues    EBANDS =        43.01466008
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.99385162 eV

  energy without entropy =      -14.93246527  energy(sigma->0) =      -14.96315844


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0972
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time   10.0967: real time   11.3464
       DOS:  cpu time    0.0045: real time    0.0049
    CHARGE:  cpu time    0.0162: real time    0.0188
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   10.2047: real time   11.4720

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.2461717E-01  (-0.1355647E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1547448 magnetization 

 Broyden mixing:
  rms(total) = 0.58448E-01    rms(broyden)= 0.58448E-01
  rms(prec ) = 0.15647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3643
  2.3643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.42320756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.51208554
  PAW double counting   =       564.39926489     -436.63394607
  entropy T*S    EENTRO =        -0.06116529
  eigenvalues    EBANDS =        43.02278162
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96923444 eV

  energy without entropy =      -14.90806915  energy(sigma->0) =      -14.93865180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0953
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time   19.0704: real time   21.0116
       DOS:  cpu time    0.0039: real time    0.0044
    CHARGE:  cpu time    0.0164: real time    0.0187
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   19.1751: real time   21.1350

 eigenvalue-minimisations  : 12480
 total energy-change (2. order) : 0.1209089E-01  (-0.2254985E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545454 magnetization 

 Broyden mixing:
  rms(total) = 0.25397E-02    rms(broyden)= 0.25397E-02
  rms(prec ) = 0.45913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8803
  1.3925  2.3681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44526725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50697416
  PAW double counting   =       564.91348419     -437.14840352
  entropy T*S    EENTRO =        -0.06082042
  eigenvalues    EBANDS =        43.05171409
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95714355 eV

  energy without entropy =      -14.89632314  energy(sigma->0) =      -14.92673334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0955
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    8.4328: real time    9.6314
       DOS:  cpu time    0.0039: real time    0.0042
    CHARGE:  cpu time    0.0166: real time    0.0186
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    8.5379: real time    9.7548

 eigenvalue-minimisations  :  7296
 total energy-change (2. order) :-0.1332402E-04  (-0.3563140E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545532 magnetization 

 Broyden mixing:
  rms(total) = 0.10995E-02    rms(broyden)= 0.10995E-02
  rms(prec ) = 0.19796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0280
  1.0252  2.3432  2.7155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44470253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50696785
  PAW double counting   =       564.98853486     -437.22272834
  entropy T*S    EENTRO =        -0.06082233
  eigenvalues    EBANDS =        43.05040579
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715688 eV

  energy without entropy =      -14.89633454  energy(sigma->0) =      -14.92674571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0940
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   21.3642: real time   23.3043
       DOS:  cpu time    0.0043: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   21.4498: real time   23.4048

 eigenvalue-minimisations  : 13376
 total energy-change (2. order) :-0.1974594E-05  (-0.1357794E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545532 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44439064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50693923
  PAW double counting   =       565.02232656     -437.25604451
  entropy T*S    EENTRO =        -0.06082308
  eigenvalues    EBANDS =        43.04958853
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715885 eV

  energy without entropy =      -14.89633577  energy(sigma->0) =      -14.92674731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6130       2 -72.6130       3 -72.6130       4 -72.6130
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2725      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2637      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6318      0.00000
     15      14.9152      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3443      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5787      0.00000
     50      41.9909      0.00000
     51      42.0475      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0836      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.1797      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03894
      6       8.1460      0.27511
      7       9.0618      0.00003
      8       9.5884      0.00000
      9      10.7398      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2620      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8575      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7308      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9826      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2034      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5166      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5241      1.97533
      7       8.9858      0.00007
      8       9.2264      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6058      0.00000
     18      18.3528      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2404      0.00000
     24      24.8842      0.00000
     25      25.6005      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8883      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0952      0.00000
     41      36.2939      0.00000
     42      37.6057      0.00000
     43      37.9318      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5716      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8275      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8932      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6446      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6359      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9503      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1992      0.00000
     30      28.5179      0.00000
     31      29.8828      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6557      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4537      0.00000
     45      39.4582      0.00000
     46      39.7396      0.00000
     47      40.1890      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0867      0.00000
     61      46.9315      0.00000
     62      47.0642      0.00000
     63      48.7392      0.00000
     64      49.8250      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5617      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2021      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2128      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3691      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7293      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1768      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6701      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5524      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2732      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8324      0.00000
     52      44.3094      0.00000
     53      44.7421      0.00000
     54      44.7523      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.7823      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8044      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2497      0.00000
     13      15.0949      0.00000
     14      15.1149      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1493      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2967      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9232      0.00000
     35      32.7334      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1024      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8340      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3060      0.00000
     64      49.3069      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10828
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9558      0.00000
     13      15.5351      0.00000
     14      16.0334      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0354      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6071      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9590      0.00000
     45      39.7033      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4509      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7983      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62258
      9      13.6653      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4193      0.00000
     23      22.4581      0.00000
     24      22.7877      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7765      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8509      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9819      0.00000
     41      37.2273      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7444      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3393      0.00000
     62      49.5356      0.00000
     63      49.5452      0.00000
     64      49.8696      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0318      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6922      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4551      0.00000
     39      32.5157      0.00000
     40      32.5306      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3906      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4806      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5024      0.00000

 k-point    11 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6139      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8517      0.00000
     23      23.4129      0.00000
     24      23.6589      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9205      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9886      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4453      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8268      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4643      0.00000
     58      45.6940      0.00000
     59      45.9588      0.00000
     60      47.1805      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point    12 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0487      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68342
      6       7.9488      1.06832
      7       8.5348      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3324      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2358      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4271      0.00000
     43      38.0269      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6770      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point    13 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9491      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9495      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7871      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0878      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7239      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7134      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point    14 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03431
      6       8.1239      0.33200
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8096      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8433      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2438      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point    15 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3257      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8413      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0109      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6779      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4313      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8874      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2937      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1282      0.00000
     64      50.1880      0.00000

 k-point    16 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8246      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1812      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5375      0.00000
     30      29.1961      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3135      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7829      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9185      0.00000
     58      45.9280      0.00000
     59      46.6630      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1800      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point    17 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7908      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74447
      6       7.9497      1.06352
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8743      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7175      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0727      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4512      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point    18 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0892      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0830      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7852      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9321      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4058      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5358      0.00000
     51      41.6340      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9132      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6982      0.00000
     64      49.1050      0.00000

 k-point    19 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1829      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5640      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2394      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0863      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0431      0.00000
     37      32.3771      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7085      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4760      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5973      0.00000
     64      49.7484      0.00000

 k-point    20 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6849      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8482      0.00000
     25      24.8737      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5685      0.00000
     36      30.5963      0.00000
     37      31.2117      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5848      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5076      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point    21 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72096
      7       9.3280      0.00000
      8      10.7029      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1555      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9234      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4228      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4804      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0000      0.00000
     60      48.2749      0.00000
     61      48.5096      0.00000
     62      48.7082      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    22 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0006      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8618      0.00025
      9      10.5051      0.00000
     10      10.9978      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2472      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1100      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1425      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5149      0.00000
     48      41.1432      0.00000
     49      41.3227      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4801      0.00000
     58      45.6779      0.00000
     59      45.9479      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4908      0.00000
     64      48.6346      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84830
      6       8.0164      0.73680
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4383      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6018      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0665      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4325      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5922      0.00000
     49      41.8272      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1101      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4262      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6505      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6388      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3422      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4323      0.00000
     33      31.4610      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5137      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9394      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67735
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4746      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3980      0.00000
     25      25.4966      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1074      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0924      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6277      0.00000
     53      43.1646      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1056      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    26 :      -0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9750      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1982      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5938      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3362      0.00000
     52      43.8122      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9439      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2431      0.00000
     64      49.4415      0.00000

 k-point    27 :      -0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2398      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9218      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0449      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8979      0.00000
     64      48.9516      0.00000

 k-point    28 :      -0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4466      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30035
      6       7.9264      1.17848
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4498      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4437      0.00000
     21      20.9244      0.00000
     22      20.9491      0.00000
     23      21.5171      0.00000
     24      22.7973      0.00000
     25      24.1391      0.00000
     26      26.1869      0.00000
     27      27.4357      0.00000
     28      28.8193      0.00000
     29      29.3433      0.00000
     30      29.3506      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4755      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6104      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4051      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7921      0.00000
     63      48.7487      0.00000
     64      48.7924      0.00000

 k-point    29 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5673      0.00000
     21      22.3420      0.00000
     22      22.3868      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4592      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9746      0.00000
     38      33.3799      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3635      0.00000
     64      48.9848      0.00000

 k-point    30 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01120
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4581      0.00000
     11      14.0714      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8442      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4724      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2496      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6722      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2775      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point    31 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9114      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3975      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9320      0.00000
     15      16.7058      0.00000
     16      16.7214      0.00000
     17      17.4003      0.00000
     18      18.7823      0.00000
     19      19.7539      0.00000
     20      22.5601      0.00000
     21      22.9320      0.00000
     22      23.0332      0.00000
     23      23.2003      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8350      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1707      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9212      0.00000
     57      45.9558      0.00000
     58      46.3633      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8509      0.00000

 k-point    32 :      -0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2938      0.07020
      7       8.9818      0.00007
      8       9.6770      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1508      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3077      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9600      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9877      0.00000

 k-point    33 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71955
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7492      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5568      0.00000
     46      40.7849      0.00000
     47      40.9267      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6367      0.00000
     53      43.0927      0.00000
     54      43.3866      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
     58      46.6749      0.00000
     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0858      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point    34 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9059      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2448      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9669      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5338      0.00000
     33      29.0471      0.00000
     34      29.5425      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4409      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3974      0.00000
     61      47.4528      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point    35 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2566      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3709      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5702      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4625      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7784      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3834      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2880      0.00000
     55      45.8771      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6568      0.00000

 k-point    36 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4724      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8017      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6632      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2401      0.00000
     44      39.2883      0.00000
     45      39.6758      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3681      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6749      0.00000
     55      44.7623      0.00000
     56      46.0671      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0601      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6503      0.00000

 k-point    37 :      -0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9713      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2088      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1768      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9856      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0703      0.00000
     23      23.4929      0.00000
     24      24.2367      0.00000
     25      24.4937      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3102      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6088      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2247      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0506      2.00000
      3       5.6872      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3603      0.00000
     18      18.4780      0.00000
     19      20.2115      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7867      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4367      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2669      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8375      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5017      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9059      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1867      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9976      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6398      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3837      0.00000
     36      31.5630      0.00000
     37      32.1266      0.00000
     38      32.3440      0.00000
     39      34.1787      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2416      0.00000
     50      41.9006      0.00000
     51      42.0843      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2605      0.00000
     63      49.4632      0.00000
     64      49.9566      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06943
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3369      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1273      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7756      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1893      0.00000
     56      46.1922      0.00000
     57      46.4287      0.00000
     58      46.7918      0.00000
     59      46.9771      0.00000
     60      48.0551      0.00000
     61      49.4369      0.00000
     62      49.5952      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000

 k-point    41 :      -0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0721      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9687      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0369      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2450      0.00000

 k-point    42 :      -0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5179      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55556
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1490      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5155      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7943      0.00000
     22      22.5023      0.00000
     23      23.0950      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2681      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7301      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      49.9931      0.00000

 k-point    43 :      -0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8147      0.00040
      8       8.8379      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5325      0.00000
     19      19.2326      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2053      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0219      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8419      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3136      0.00000
     46      38.9047      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9018      0.00000
     61      47.5699      0.00000
     62      47.5938      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point    44 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9015      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3205      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8576      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5423      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0674      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1471      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4939      0.00000
     64      49.9532      0.00000

 k-point    45 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00164
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5259      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5423      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1852      0.00000
     42      38.2197      0.00000
     43      38.2247      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5709      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0024      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2448      0.00000
     60      47.5339      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0426      0.00000

 k-point    46 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33722
      9      13.9657      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4103      0.00000
     21      20.9693      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5363      0.00000
     26      26.2664      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4393      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3133      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9103      0.00000
     50      42.6775      0.00000
     51      42.8737      0.00000
     52      44.3999      0.00000
     53      45.1219      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8111      0.00000
     63      50.0725      0.00000
     64      50.1478      0.00000

 k-point    47 :      -0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0924      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7010      0.00000
     15      16.7360      0.00000
     16      18.5623      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5029      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2008      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9743      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8162      0.00000
     58      47.6693      0.00000
     59      47.7873      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5052      0.00000

 k-point    48 :      -0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5031      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5363      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1680      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7821      0.00000
     38      31.9968      0.00000
     39      32.0102      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1995      0.00000
     57      46.1780      0.00000
     58      46.2402      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9256      0.00000
     62      48.9302      0.00000
     63      48.9939      0.00000
     64      49.5108      0.00000

 k-point    49 :      -0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60592
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5701      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8720      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5659      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1948      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8757      0.00000
     64      50.0041      0.00000

 k-point    50 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2818      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7907      0.00000
     14      15.8889      0.00000
     15      16.4141      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2893      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5988      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3328      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5600      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1796      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4671      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000

 k-point    51 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35011
      9      13.9360      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6709      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5442      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6843      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8514      0.00000
     42      37.3129      0.00000
     43      37.3560      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8573      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8376      0.00000
     63      50.0770      0.00000
     64      50.1420      0.00000

 k-point    52 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6691      2.00000
      8       5.5677      2.00000
      9      16.5117      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2904      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1725      0.00000
     28      24.4525      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7023      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4402      0.00000
     41      37.6618      0.00000
     42      38.5481      0.00000
     43      38.5506      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8898      0.00000
     56      46.8940      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3922      0.00000
     63      50.3949      0.00000
     64      50.7176      0.00000

 k-point    53 :      -0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5673      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1944      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1692      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0279      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1977      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0511      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5685      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    54 :      -0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22376
      7       8.8601      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8422      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9909      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6665      0.00000
     51      43.6461      0.00000
     52      44.2453      0.00000
     53      45.0371      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2837      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000  -0.000
 -0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000
  0.000   0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731  -0.000  -0.000  16.437  -0.000  -0.000
 -0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437  -0.000
 -0.000   0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.369  -0.832   0.000   0.000   0.000  -0.000   0.000   0.000
 -0.832   0.273   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   1.103   0.000   0.043  -0.070   0.000  -0.003
 -0.000   0.000   0.000   1.108   0.000  -0.000  -0.070   0.000
  0.000   0.000   0.043   0.000   1.107  -0.003   0.000  -0.071
  0.000   0.000  -0.070  -0.000  -0.003   0.005   0.000   0.000
  0.000   0.000   0.000  -0.070   0.000   0.000   0.005  -0.000
  0.000   0.000  -0.003   0.000  -0.071   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0171: real time    0.0206
    FORLOC:  cpu time    0.0013: real time    0.0014
    FORNL :  cpu time    0.0163: real time    0.0164
    STRESS:  cpu time    0.2474: real time    0.2500
    FORCOR:  cpu time    0.0425: real time    0.0558
    FORHAR:  cpu time    0.0111: real time    0.0148
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -97.78704   -98.07576   -98.23691     3.04331    -0.00000    -0.00000
  Hartree     0.14834     0.14577     0.15029     0.00300    -0.00000    -0.00000
  E(xc)     -34.28509   -34.27912   -34.27178    -0.08739     0.00000     0.00000
  Local       1.14590     1.42106     1.51281    -3.03493     0.00000    -0.00000
  n-local    75.72596    75.66099    75.57077     0.98915     0.67332     0.13774
  augment    -4.12230    -4.11836    -4.12612    -0.04741     0.00000     0.00000
  Kinetic    60.05459    60.00912    60.50309     0.06682    -3.17852    -0.29566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.06515    -0.05149     0.28696     0.93254     0.00000     0.00000
  in kB       1.58348    -1.25134     6.97405    22.66394     0.00000     0.00000
  external pressure =        2.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860 -0.201984593  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.012377182  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.044738323  4.039691860  4.039691860     0.247543633  0.247852870  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.251E-14 -.111E-14 -.892E-15   -.585E-16 -.573E-15 -.551E-15   -.916E-28 -.359E-26 -.650E-26   -.226E-15 0.186E-16 0.948E-16
   0.118E-14 -.351E-14 -.391E-14   -.675E-16 0.610E-15 0.985E-15   -.277E-26 0.393E-26 0.190E-26   -.255E-15 -.369E-16 -.891E-16
   -.403E-14 -.318E-16 -.341E-13   0.128E-15 -.526E-15 -.219E-15   0.136E-27 -.576E-27 -.212E-27   0.172E-15 0.400E-16 -.964E-16
   0.350E-14 0.208E-16 0.580E-14   0.119E-15 0.657E-15 -.242E-16   0.161E-26 0.381E-26 -.208E-25   0.202E-15 -.229E-16 0.872E-16
 -----------------------------------------------------------------------------------------------
   0.317E-14 -.463E-14 -.332E-13   0.122E-15 0.168E-15 0.191E-15   -.112E-26 0.358E-26 -.256E-25   -.106E-15 -.126E-17 -.350E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      2.01985      2.01985         0.000000      0.000000     -0.000000
      2.01985     -0.10099      2.01985        -0.000000      0.000000     -0.000000
      2.01985      1.91885      0.00000        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715885 eV

  energy  without entropy=      -14.89633577  energy(sigma->0) =      -14.92674731
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.8182280E-07 0.818E-07
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0644


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/  7
  Displacement:        2/  2
  Total:               8/ 14
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8575531976
 B/A-ratio  =     0.6896551724
 C/A-ratio  =     1.5741672015
 COS(beta)  =    -0.9532624800
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -4.0396918604,  -4.2416764535)
 A2 = (  -4.0396918604,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   8.0793837209,   4.4436610465)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     2.5250000000
 COS(beta)  =    -0.9801980198
  
  Lattice vectors:
  
 A1 = (  -2.0198459302,   0.0000000000,   2.0198459302)
 A2 = (   2.0198459302,   0.0000000000,   2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -9.9982373546)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     2.5250000000
 COS(beta)  =    -0.9801980198
  
  Lattice vectors:
  
 A1 = (  -2.0198459302,   0.0000000000,   2.0198459302)
 A2 = (   2.0198459302,   0.0000000000,   2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -9.9982373546)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
  0.083333 -0.416667  0.083333      4.000000
  0.250000 -0.416667  0.083333      4.000000
  0.416667 -0.416667  0.083333      4.000000
  0.083333 -0.250000  0.083333      4.000000
  0.250000 -0.250000  0.083333      4.000000
  0.416667 -0.250000  0.083333      4.000000
  0.083333 -0.083333  0.083333      4.000000
  0.250000 -0.083333  0.083333      4.000000
  0.416667 -0.083333  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
  0.083333 -0.416667  0.250000      4.000000
  0.250000 -0.416667  0.250000      4.000000
  0.416667 -0.416667  0.250000      4.000000
  0.083333 -0.250000  0.250000      4.000000
  0.250000 -0.250000  0.250000      4.000000
  0.416667 -0.250000  0.250000      4.000000
  0.083333 -0.083333  0.250000      4.000000
  0.250000 -0.083333  0.250000      4.000000
  0.416667 -0.083333  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
  0.083333 -0.416667  0.416667      4.000000
  0.250000 -0.416667  0.416667      4.000000
  0.416667 -0.416667  0.416667      4.000000
  0.083333 -0.250000  0.416667      4.000000
  0.250000 -0.250000  0.416667      4.000000
  0.416667 -0.250000  0.416667      4.000000
  0.083333 -0.083333  0.416667      4.000000
  0.250000 -0.083333  0.416667      4.000000
  0.416667 -0.083333  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.019597  0.020629      4.000000
  0.061886  0.019597  0.020629      4.000000
  0.103143  0.019597  0.020629      4.000000
  0.020629  0.060854  0.020629      4.000000
  0.061886  0.060854  0.020629      4.000000
  0.103143  0.060854  0.020629      4.000000
  0.020629  0.102112  0.020629      4.000000
  0.061886  0.102112  0.020629      4.000000
  0.103143  0.102112  0.020629      4.000000
  0.020629 -0.104175  0.020629      4.000000
  0.061886 -0.104175  0.020629      4.000000
  0.103143 -0.104175  0.020629      4.000000
  0.020629 -0.062917  0.020629      4.000000
  0.061886 -0.062917  0.020629      4.000000
  0.103143 -0.062917  0.020629      4.000000
  0.020629 -0.021660  0.020629      4.000000
  0.061886 -0.021660  0.020629      4.000000
  0.103143 -0.021660  0.020629      4.000000
  0.020629  0.017534  0.061886      4.000000
  0.061886  0.017534  0.061886      4.000000
  0.103143  0.017534  0.061886      4.000000
  0.020629  0.058792  0.061886      4.000000
  0.061886  0.058792  0.061886      4.000000
  0.103143  0.058792  0.061886      4.000000
  0.020629  0.100049  0.061886      4.000000
  0.061886  0.100049  0.061886      4.000000
  0.103143  0.100049  0.061886      4.000000
  0.020629 -0.106237  0.061886      4.000000
  0.061886 -0.106237  0.061886      4.000000
  0.103143 -0.106237  0.061886      4.000000
  0.020629 -0.064980  0.061886      4.000000
  0.061886 -0.064980  0.061886      4.000000
  0.103143 -0.064980  0.061886      4.000000
  0.020629 -0.023723  0.061886      4.000000
  0.061886 -0.023723  0.061886      4.000000
  0.103143 -0.023723  0.061886      4.000000
  0.020629  0.015471  0.103143      4.000000
  0.061886  0.015471  0.103143      4.000000
  0.103143  0.015471  0.103143      4.000000
  0.020629  0.056729  0.103143      4.000000
  0.061886  0.056729  0.103143      4.000000
  0.103143  0.056729  0.103143      4.000000
  0.020629  0.097986  0.103143      4.000000
  0.061886  0.097986  0.103143      4.000000
  0.103143  0.097986  0.103143      4.000000
  0.020629 -0.108300  0.103143      4.000000
  0.061886 -0.108300  0.103143      4.000000
  0.103143 -0.108300  0.103143      4.000000
  0.020629 -0.067043  0.103143      4.000000
  0.061886 -0.067043  0.103143      4.000000
  0.103143 -0.067043  0.103143      4.000000
  0.020629 -0.025786  0.103143      4.000000
  0.061886 -0.025786  0.103143      4.000000
  0.103143 -0.025786  0.103143      4.000000
 
    WAVPRE:  cpu time    0.0695: real time    0.0960
    FEWALD:  cpu time    0.0004: real time    0.0005
    GENKIN:  cpu time    0.0073: real time    0.0074
    ORTHCH:  cpu time    0.7979: real time    0.9806
     LOOP+:  cpu time   79.2761: real time   87.7712


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0638
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time   19.2392: real time   21.0535
       DOS:  cpu time    0.0043: real time    0.0046
    CHARGE:  cpu time    0.0163: real time    0.0185
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   19.3126: real time   21.1450

 eigenvalue-minimisations  : 12544
 total energy-change (2. order) :-0.1941239E-01  (-0.1719950E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1549049 magnetization 

 Broyden mixing:
  rms(total) = 0.66848E-01    rms(broyden)= 0.66848E-01
  rms(prec ) = 0.17891E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44375577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50814274
  PAW double counting   =       565.00909659     -437.24287263
  entropy T*S    EENTRO =        -0.06138174
  eigenvalues    EBANDS =        43.03136351
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97656927 eV

  energy without entropy =      -14.91518753  energy(sigma->0) =      -14.94587840


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0940
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    9.6790: real time   10.9028
       DOS:  cpu time    0.0042: real time    0.0046
    CHARGE:  cpu time    0.0164: real time    0.0185
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    9.7828: real time   11.0246

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.1203314E-01  (-0.7281423E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1547247 magnetization 

 Broyden mixing:
  rms(total) = 0.40250E-01    rms(broyden)= 0.40250E-01
  rms(prec ) = 0.10761E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4787
  2.4787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.43590826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50925506
  PAW double counting   =       564.73155137     -436.96588885
  entropy T*S    EENTRO =        -0.06117520
  eigenvalues    EBANDS =        43.03701635
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96453613 eV

  energy without entropy =      -14.90336093  energy(sigma->0) =      -14.93394853


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.0964
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time   20.4152: real time   22.3539
       DOS:  cpu time    0.0042: real time    0.0045
    CHARGE:  cpu time    0.0169: real time    0.0190
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   20.5221: real time   22.4781

 eigenvalue-minimisations  : 12864
 total energy-change (2. order) : 0.7250736E-02  (-0.1314373E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545488 magnetization 

 Broyden mixing:
  rms(total) = 0.42559E-02    rms(broyden)= 0.42559E-02
  rms(prec ) = 0.11262E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3857
  2.1583  2.6131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44699452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50670089
  PAW double counting   =       565.00856537     -437.24310319
  entropy T*S    EENTRO =        -0.06083304
  eigenvalues    EBANDS =        43.05265736
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95728539 eV

  energy without entropy =      -14.89645235  energy(sigma->0) =      -14.92686887


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0946
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    9.2415: real time   10.4858
       DOS:  cpu time    0.0041: real time    0.0045
    CHARGE:  cpu time    0.0166: real time    0.0188
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.3471: real time   10.6085

 eigenvalue-minimisations  :  7744
 total energy-change (2. order) : 0.1264524E-03  (-0.1444320E-04)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545587 magnetization 

 Broyden mixing:
  rms(total) = 0.22847E-03    rms(broyden)= 0.22847E-03
  rms(prec ) = 0.57292E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0685
  1.0349  2.8254  2.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44447884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50695001
  PAW double counting   =       565.07913846     -437.31286516
  entropy T*S    EENTRO =        -0.06082386
  eigenvalues    EBANDS =        43.04969696
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715894 eV

  energy without entropy =      -14.89633508  energy(sigma->0) =      -14.92674701


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.0959
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   20.1583: real time   22.0831
       DOS:  cpu time    0.0042: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   20.2460: real time   22.1855

 eigenvalue-minimisations  : 12864
 total energy-change (2. order) : 0.1504123E-05  (-0.9920528E-07)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545587 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44438322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50695580
  PAW double counting   =       565.04238154     -437.27611851
  entropy T*S    EENTRO =        -0.06082317
  eigenvalues    EBANDS =        43.04961821
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715744 eV

  energy without entropy =      -14.89633427  energy(sigma->0) =      -14.92674585


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6129       2 -72.6129       3 -72.6129       4 -72.6129
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9490      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9496      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7871      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0879      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7240      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7135      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4466      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30034
      6       7.9264      1.17847
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4498      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4436      0.00000
     21      20.9245      0.00000
     22      20.9491      0.00000
     23      21.5171      0.00000
     24      22.7974      0.00000
     25      24.1391      0.00000
     26      26.1869      0.00000
     27      27.4357      0.00000
     28      28.8192      0.00000
     29      29.3433      0.00000
     30      29.3507      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4754      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6103      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4051      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7922      0.00000
     63      48.7487      0.00000
     64      48.7923      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8147      0.00040
      8       8.8379      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5325      0.00000
     19      19.2326      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2052      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0220      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8419      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3137      0.00000
     46      38.9046      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9017      0.00000
     61      47.5699      0.00000
     62      47.5938      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2398      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9219      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0449      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8979      0.00000
     64      48.9786      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5179      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55556
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1490      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5155      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7943      0.00000
     22      22.5023      0.00000
     23      23.0950      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2681      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7301      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      50.0280      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0721      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9688      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0370      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2450      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9115      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3975      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9321      0.00000
     15      16.7058      0.00000
     16      16.7214      0.00000
     17      17.4003      0.00000
     18      18.7823      0.00000
     19      19.7540      0.00000
     20      22.5601      0.00000
     21      22.9320      0.00000
     22      23.0332      0.00000
     23      23.2003      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8350      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1706      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9213      0.00000
     57      45.9558      0.00000
     58      46.3633      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8061      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5030      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5363      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1681      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7822      0.00000
     38      31.9968      0.00000
     39      32.0103      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1996      0.00000
     57      46.1780      0.00000
     58      46.2402      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9256      0.00000
     62      48.9302      0.00000
     63      48.9939      0.00000
     64      49.5108      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0924      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7011      0.00000
     15      16.7360      0.00000
     16      18.5623      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5030      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2007      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9744      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8163      0.00000
     58      47.6693      0.00000
     59      47.7874      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5053      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6691      2.00000
      8       5.5677      2.00000
      9      16.5117      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2905      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1726      0.00000
     28      24.4524      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7023      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4403      0.00000
     41      37.6618      0.00000
     42      38.5481      0.00000
     43      38.5506      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8899      0.00000
     56      46.8941      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3949      0.00000
     63      50.7176      0.00000
     64      50.7284      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0487      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68342
      6       7.9488      1.06832
      7       8.5348      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3324      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2358      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4272      0.00000
     43      38.0268      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6770      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6140      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8517      0.00000
     23      23.4129      0.00000
     24      23.6589      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9206      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9887      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4453      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8268      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4643      0.00000
     58      45.6940      0.00000
     59      45.9588      0.00000
     60      47.1805      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9750      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1983      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5939      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3361      0.00000
     52      43.8122      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9440      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2431      0.00000
     64      49.4415      0.00000

 k-point    14 :       0.0833   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5242      1.97533
      7       8.9858      0.00007
      8       9.2265      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6058      0.00000
     18      18.3528      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2405      0.00000
     24      24.8842      0.00000
     25      25.6005      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8883      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0953      0.00000
     41      36.2939      0.00000
     42      37.6056      0.00000
     43      37.9318      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5716      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8276      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8933      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point    15 :       0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67735
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4746      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3981      0.00000
     25      25.4966      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1074      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0924      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6277      0.00000
     53      43.1647      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1057      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    16 :       0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06944
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3369      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1272      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7756      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1894      0.00000
     56      46.1922      0.00000
     57      46.4287      0.00000
     58      46.7919      0.00000
     59      46.9771      0.00000
     60      48.0551      0.00000
     61      49.4369      0.00000
     62      49.5952      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000

 k-point    17 :       0.0833   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03894
      6       8.1460      0.27511
      7       9.0618      0.00003
      8       9.5884      0.00000
      9      10.7398      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2621      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8576      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7308      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9826      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2034      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5167      0.00000

 k-point    18 :       0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4263      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6505      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6389      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3423      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4322      0.00000
     33      31.4610      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5137      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9394      0.00000

 k-point    19 :       0.4167   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9060      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1868      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9976      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6399      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3838      0.00000
     36      31.5630      0.00000
     37      32.1266      0.00000
     38      32.3440      0.00000
     39      34.1788      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2417      0.00000
     50      41.9006      0.00000
     51      42.0843      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2605      0.00000
     63      49.4632      0.00000
     64      50.0045      0.00000

 k-point    20 :       0.0833   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2725      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2637      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6319      0.00000
     15      14.9152      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3443      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5787      0.00000
     50      41.9909      0.00000
     51      42.0476      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0835      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.1797      0.00000

 k-point    21 :       0.2500   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84830
      6       8.0164      0.73681
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4384      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6018      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0666      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4325      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5921      0.00000
     49      41.8273      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1101      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point    22 :       0.4167   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0506      2.00000
      3       5.6872      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3604      0.00000
     18      18.4780      0.00000
     19      20.2115      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7868      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4367      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2670      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8376      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5017      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7909      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74446
      6       7.9497      1.06351
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8743      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7174      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0726      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4513      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2938      0.07020
      7       8.9818      0.00007
      8       9.6770      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1508      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3078      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9600      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9805      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60592
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5702      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8720      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5659      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1949      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8758      0.00000
     64      50.0042      0.00000

 k-point    26 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8247      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1813      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5375      0.00000
     30      29.1962      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3136      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7830      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9185      0.00000
     58      45.9280      0.00000
     59      46.6631      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1800      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point    27 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3258      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8414      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0109      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6779      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4313      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8875      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2938      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1282      0.00000
     64      50.1880      0.00000

 k-point    28 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01120
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4581      0.00000
     11      14.0715      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8442      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4724      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2496      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6722      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2775      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point    29 :       0.0833   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5618      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2022      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2128      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3691      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7293      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1769      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6702      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point    30 :       0.2500   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10828
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9558      0.00000
     13      15.5351      0.00000
     14      16.0335      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0355      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6070      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9591      0.00000
     45      39.7033      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4510      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point    31 :       0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33722
      9      13.9657      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4103      0.00000
     21      20.9693      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5364      0.00000
     26      26.2665      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4393      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3133      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9104      0.00000
     50      42.6775      0.00000
     51      42.8737      0.00000
     52      44.3999      0.00000
     53      45.1218      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8111      0.00000
     63      50.0725      0.00000
     64      50.1470      0.00000

 k-point    32 :       0.0833   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6446      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6360      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9504      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1993      0.00000
     30      28.5179      0.00000
     31      29.8829      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6557      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4538      0.00000
     45      39.4582      0.00000
     46      39.7396      0.00000
     47      40.1889      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0868      0.00000
     61      46.9315      0.00000
     62      47.0642      0.00000
     63      48.7392      0.00000
     64      49.8266      0.00000

 k-point    33 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8044      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2497      0.00000
     13      15.0949      0.00000
     14      15.1149      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1492      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2968      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9232      0.00000
     35      32.7334      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1023      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8340      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3059      0.00000
     64      49.3069      0.00000

 k-point    34 :       0.4167   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00164
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5259      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5424      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1853      0.00000
     42      38.2197      0.00000
     43      38.2247      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5710      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0025      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2448      0.00000
     60      47.5340      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0426      0.00000

 k-point    35 :       0.0833   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03431
      6       8.1239      0.33200
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8096      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8434      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2439      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point    36 :       0.2500   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5673      0.00000
     21      22.3420      0.00000
     22      22.3869      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4593      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9745      0.00000
     38      33.3799      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3635      0.00000
     64      48.9848      0.00000

 k-point    37 :       0.4167   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9015      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3205      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8576      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5424      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0674      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1472      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4939      0.00000
     64      49.9592      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0006      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8619      0.00025
      9      10.5051      0.00000
     10      10.9978      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2472      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1101      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1426      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5148      0.00000
     48      41.1432      0.00000
     49      41.3226      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4801      0.00000
     58      45.6779      0.00000
     59      45.9479      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4908      0.00000
     64      48.6346      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9712      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2089      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1769      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9856      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0703      0.00000
     23      23.4929      0.00000
     24      24.2368      0.00000
     25      24.4937      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3103      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6089      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2247      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22376
      7       8.8601      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8423      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9909      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6665      0.00000
     51      43.6461      0.00000
     52      44.2453      0.00000
     53      45.0372      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2837      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2509      0.00000

 k-point    41 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72096
      7       9.3280      0.00000
      8      10.7030      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1556      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9235      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4228      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4804      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0000      0.00000
     60      48.2750      0.00000
     61      48.5096      0.00000
     62      48.7082      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    42 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4724      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8018      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6633      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2400      0.00000
     44      39.2883      0.00000
     45      39.6759      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3681      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6749      0.00000
     55      44.7623      0.00000
     56      46.0672      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0601      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6504      0.00000

 k-point    43 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5674      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1945      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1693      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0279      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1977      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0512      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5685      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    44 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6849      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8481      0.00000
     25      24.8737      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5686      0.00000
     36      30.5963      0.00000
     37      31.2117      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5848      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5076      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point    45 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2565      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3709      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5702      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4624      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7785      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3834      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2881      0.00000
     55      45.8771      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6568      0.00000

 k-point    46 :       0.0833   -0.4167    0.4167
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5524      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2733      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8324      0.00000
     52      44.3094      0.00000
     53      44.7421      0.00000
     54      44.7523      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.6119      0.00000

 k-point    47 :       0.2500   -0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7984      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62257
      9      13.6653      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4194      0.00000
     23      22.4581      0.00000
     24      22.7876      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7765      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8509      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9819      0.00000
     41      37.2274      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7445      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3393      0.00000
     62      49.5357      0.00000
     63      49.5453      0.00000
     64      49.8696      0.00000

 k-point    48 :       0.4167   -0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0317      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6922      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4551      0.00000
     39      32.5157      0.00000
     40      32.5306      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3907      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4806      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5024      0.00000

 k-point    49 :       0.0833   -0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1829      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5640      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2394      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0864      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0430      0.00000
     37      32.3771      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7085      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4760      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5973      0.00000
     64      49.7484      0.00000

 k-point    50 :       0.2500   -0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9059      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2449      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9669      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5337      0.00000
     33      29.0471      0.00000
     34      29.5425      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4410      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3974      0.00000
     61      47.4527      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point    51 :       0.4167   -0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35011
      9      13.9361      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6710      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5442      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6844      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8515      0.00000
     42      37.3129      0.00000
     43      37.3561      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8573      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8377      0.00000
     63      50.0770      0.00000
     64      50.1412      0.00000

 k-point    52 :       0.0833   -0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0892      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0831      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7852      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9320      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4058      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5359      0.00000
     51      41.6340      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9133      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6983      0.00000
     64      49.1050      0.00000

 k-point    53 :       0.2500   -0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71955
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7492      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5568      0.00000
     46      40.7849      0.00000
     47      40.9267      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6368      0.00000
     53      43.0927      0.00000
     54      43.3867      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
     58      46.6750      0.00000
     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0859      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point    54 :       0.4167   -0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2818      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7907      0.00000
     14      15.8889      0.00000
     15      16.4142      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2894      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5988      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3329      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5601      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1797      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4671      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000  -0.000   5.731   0.000  -0.000
 -0.000  -0.000   0.000   1.988  -0.000   0.000   5.731  -0.000
  0.000   0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731   0.000  -0.000  16.437   0.000  -0.000
 -0.000  -0.000   0.000   5.731  -0.000   0.000  16.437  -0.000
  0.000   0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.368  -0.832   0.000   0.000   0.000   0.000   0.000   0.000
 -0.832   0.273   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.107  -0.043   0.000  -0.071   0.003  -0.000
  0.000   0.000  -0.043   1.103  -0.000   0.003  -0.070   0.000
  0.000   0.000   0.000  -0.000   1.108  -0.000   0.000  -0.070
  0.000   0.000  -0.071   0.003   0.000   0.005  -0.000  -0.000
  0.000   0.000   0.003  -0.070   0.000  -0.000   0.005  -0.000
  0.000   0.000  -0.000  -0.000  -0.070  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0167: real time    0.0203
    FORLOC:  cpu time    0.0014: real time    0.0015
    FORNL :  cpu time    0.0164: real time    0.0166
    STRESS:  cpu time    0.2472: real time    0.2500
    FORCOR:  cpu time    0.0422: real time    0.0558
    FORHAR:  cpu time    0.0121: real time    0.0156
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.23691   -97.78704   -98.07576    -0.00000    -3.04331     0.00000
  Hartree     0.15029     0.14833     0.14577    -0.00000    -0.00300    -0.00000
  E(xc)     -34.27179   -34.28511   -34.27913     0.00008     0.08746     0.00001
  Local       1.51287     1.14589     1.42106    -0.00000     3.03488     0.00000
  n-local    75.57065    75.72591    75.66094    -0.13776    -0.98905     0.67322
  augment    -4.12611    -4.12229    -4.11835     0.00000     0.04741    -0.00000
  Kinetic    60.50309    60.05458    60.00912     0.29567    -0.06680    -3.17852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.28690     0.06510    -0.05153     0.00000    -0.93241     0.00000
  in kB       6.97257     1.58204    -1.25242     0.00000   -22.66058     0.00000
  external pressure =        2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.201984593     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000 -0.012377182  0.247543633

  length of vectors
     4.039691860  4.044738323  4.039691860     0.247543633  0.247543633  0.247852870


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E-14 -.887E-15 -.448E-15   -.171E-14 -.320E-15 -.398E-15   -.139E-26 0.223E-27 0.147E-27   0.963E-15 -.106E-16 0.960E-16
   0.960E-15 -.346E-14 -.403E-14   -.168E-14 -.500E-15 0.794E-16   0.166E-26 -.129E-27 0.558E-27   0.952E-15 -.283E-18 -.100E-15
   -.610E-14 -.132E-13 -.339E-13   0.171E-14 0.555E-15 0.499E-15   -.159E-26 0.277E-27 -.937E-27   -.956E-15 0.156E-16 -.932E-16
   -.516E-14 -.941E-14 -.112E-14   0.173E-14 0.443E-15 -.351E-15   -.258E-27 0.101E-27 -.478E-27   -.949E-15 -.727E-17 0.100E-15
 -----------------------------------------------------------------------------------------------
   -.815E-14 -.269E-13 -.395E-13   0.573E-16 0.177E-15 -.171E-15   -.157E-26 0.473E-27 -.709E-27   0.102E-16 -.256E-17 0.257E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.000000
      0.00000      2.01985      2.12084         0.000000     -0.000000     -0.000000
      2.01985      0.00000      2.01985        -0.000000     -0.000000      0.000000
      2.01985      2.01985      0.10099        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715744 eV

  energy  without entropy=      -14.89633427  energy(sigma->0) =      -14.92674585
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1412807E-05 0.141E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0650


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/  7
  Displacement:        1/  2
  Total:               9/ 14
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.5719931261
 B/A-ratio  =     0.7249994336
 C/A-ratio  =     1.5900478922
 COS(beta)  =    -0.9437810254
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  -4.0396918604,  -3.8377072674)
 A2 = (  -4.0396918604,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   8.0793837209,   3.6357226744)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     2.5250000000
 COS(beta)  =    -0.9801980198
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   0.0000000000,   2.0198459302)
 A2 = (  -2.0198459302,   0.0000000000,   2.0198459302)
 A3 = (   0.0000000000,  -2.0198459302,  -9.9982373546)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     2.5250000000
 COS(beta)  =    -0.9801980198
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   0.0000000000,   2.0198459302)
 A2 = (  -2.0198459302,   0.0000000000,   2.0198459302)
 A3 = (   0.0000000000,  -2.0198459302,  -9.9982373546)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
  0.083333 -0.416667  0.083333      4.000000
  0.250000 -0.416667  0.083333      4.000000
  0.416667 -0.416667  0.083333      4.000000
  0.083333 -0.250000  0.083333      4.000000
  0.250000 -0.250000  0.083333      4.000000
  0.416667 -0.250000  0.083333      4.000000
  0.083333 -0.083333  0.083333      4.000000
  0.250000 -0.083333  0.083333      4.000000
  0.416667 -0.083333  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
  0.083333 -0.416667  0.250000      4.000000
  0.250000 -0.416667  0.250000      4.000000
  0.416667 -0.416667  0.250000      4.000000
  0.083333 -0.250000  0.250000      4.000000
  0.250000 -0.250000  0.250000      4.000000
  0.416667 -0.250000  0.250000      4.000000
  0.083333 -0.083333  0.250000      4.000000
  0.250000 -0.083333  0.250000      4.000000
  0.416667 -0.083333  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
  0.083333 -0.416667  0.416667      4.000000
  0.250000 -0.416667  0.416667      4.000000
  0.416667 -0.416667  0.416667      4.000000
  0.083333 -0.250000  0.416667      4.000000
  0.250000 -0.250000  0.416667      4.000000
  0.416667 -0.250000  0.416667      4.000000
  0.083333 -0.083333  0.416667      4.000000
  0.250000 -0.083333  0.416667      4.000000
  0.416667 -0.083333  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.021660  0.020629      4.000000
  0.061886  0.021660  0.020629      4.000000
  0.103143  0.021660  0.020629      4.000000
  0.020629  0.062917  0.020629      4.000000
  0.061886  0.062917  0.020629      4.000000
  0.103143  0.062917  0.020629      4.000000
  0.020629  0.104175  0.020629      4.000000
  0.061886  0.104175  0.020629      4.000000
  0.103143  0.104175  0.020629      4.000000
  0.020629 -0.102112  0.020629      4.000000
  0.061886 -0.102112  0.020629      4.000000
  0.103143 -0.102112  0.020629      4.000000
  0.020629 -0.060854  0.020629      4.000000
  0.061886 -0.060854  0.020629      4.000000
  0.103143 -0.060854  0.020629      4.000000
  0.020629 -0.019597  0.020629      4.000000
  0.061886 -0.019597  0.020629      4.000000
  0.103143 -0.019597  0.020629      4.000000
  0.020629  0.023723  0.061886      4.000000
  0.061886  0.023723  0.061886      4.000000
  0.103143  0.023723  0.061886      4.000000
  0.020629  0.064980  0.061886      4.000000
  0.061886  0.064980  0.061886      4.000000
  0.103143  0.064980  0.061886      4.000000
  0.020629  0.106237  0.061886      4.000000
  0.061886  0.106237  0.061886      4.000000
  0.103143  0.106237  0.061886      4.000000
  0.020629 -0.100049  0.061886      4.000000
  0.061886 -0.100049  0.061886      4.000000
  0.103143 -0.100049  0.061886      4.000000
  0.020629 -0.058792  0.061886      4.000000
  0.061886 -0.058792  0.061886      4.000000
  0.103143 -0.058792  0.061886      4.000000
  0.020629 -0.017534  0.061886      4.000000
  0.061886 -0.017534  0.061886      4.000000
  0.103143 -0.017534  0.061886      4.000000
  0.020629  0.025786  0.103143      4.000000
  0.061886  0.025786  0.103143      4.000000
  0.103143  0.025786  0.103143      4.000000
  0.020629  0.067043  0.103143      4.000000
  0.061886  0.067043  0.103143      4.000000
  0.103143  0.067043  0.103143      4.000000
  0.020629  0.108300  0.103143      4.000000
  0.061886  0.108300  0.103143      4.000000
  0.103143  0.108300  0.103143      4.000000
  0.020629 -0.097986  0.103143      4.000000
  0.061886 -0.097986  0.103143      4.000000
  0.103143 -0.097986  0.103143      4.000000
  0.020629 -0.056729  0.103143      4.000000
  0.061886 -0.056729  0.103143      4.000000
  0.103143 -0.056729  0.103143      4.000000
  0.020629 -0.015471  0.103143      4.000000
  0.061886 -0.015471  0.103143      4.000000
  0.103143 -0.015471  0.103143      4.000000
 
    WAVPRE:  cpu time    0.0490: real time    0.1481
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0073: real time    0.0074
    ORTHCH:  cpu time    0.7821: real time    0.9802
     LOOP+:  cpu time   80.4792: real time   89.0581


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0643
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time   19.1915: real time   21.0536
       DOS:  cpu time    0.0045: real time    0.0049
    CHARGE:  cpu time    0.0166: real time    0.0186
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   19.2646: real time   21.1459

 eigenvalue-minimisations  : 12608
 total energy-change (2. order) :-0.3669898E-01  (-0.1915006E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1550194 magnetization 

 Broyden mixing:
  rms(total) = 0.10111E+00    rms(broyden)= 0.10111E+00
  rms(prec ) = 0.27129E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44310024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50934338
  PAW double counting   =       565.00504862     -437.23885350
  entropy T*S    EENTRO =        -0.06138567
  eigenvalues    EBANDS =        43.01465275
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.99385792 eV

  energy without entropy =      -14.93247225  energy(sigma->0) =      -14.96316508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0944
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    9.8349: real time   11.1489
       DOS:  cpu time    0.0042: real time    0.0045
    CHARGE:  cpu time    0.0162: real time    0.0188
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    9.9401: real time   11.2716

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) : 0.2462377E-01  (-0.1351969E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1547372 magnetization 

 Broyden mixing:
  rms(total) = 0.58451E-01    rms(broyden)= 0.58451E-01
  rms(prec ) = 0.15647E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3640
  2.3640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.42319829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.51212442
  PAW double counting   =       564.41013441     -436.64480902
  entropy T*S    EENTRO =        -0.06116530
  eigenvalues    EBANDS =        43.02280496
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96923414 eV

  energy without entropy =      -14.90806884  energy(sigma->0) =      -14.93865149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0931
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   20.7380: real time   22.6852
       DOS:  cpu time    0.0045: real time    0.0048
    CHARGE:  cpu time    0.0165: real time    0.0185
    MIXING:  cpu time    0.0030: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   20.8412: real time   22.8067

 eigenvalue-minimisations  : 12992
 total energy-change (2. order) : 0.1209049E-01  (-0.2255285E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545449 magnetization 

 Broyden mixing:
  rms(total) = 0.25367E-02    rms(broyden)= 0.25367E-02
  rms(prec ) = 0.45904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8626
  1.3571  2.3680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44526538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50697976
  PAW double counting   =       564.99590382     -437.23082465
  entropy T*S    EENTRO =        -0.06082042
  eigenvalues    EBANDS =        43.05171923
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95714365 eV

  energy without entropy =      -14.89632323  energy(sigma->0) =      -14.92673344


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0948
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    8.1461: real time    9.2537
       DOS:  cpu time    0.0043: real time    0.0046
    CHARGE:  cpu time    0.0166: real time    0.0186
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    8.2518: real time    9.3766

 eigenvalue-minimisations  :  7168
 total energy-change (2. order) :-0.1313227E-04  (-0.3408801E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545531 magnetization 

 Broyden mixing:
  rms(total) = 0.11196E-02    rms(broyden)= 0.11196E-02
  rms(prec ) = 0.20170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0278
  1.0219  2.3434  2.7181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44471119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50696863
  PAW double counting   =       565.02133537     -437.25553990
  entropy T*S    EENTRO =        -0.06082230
  eigenvalues    EBANDS =        43.05042635
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715678 eV

  energy without entropy =      -14.89633448  energy(sigma->0) =      -14.92674563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0943
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   21.6341: real time   23.5712
       DOS:  cpu time    0.0044: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   21.7197: real time   23.6720

 eigenvalue-minimisations  : 13440
 total energy-change (2. order) :-0.2064120E-05  (-0.1416146E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44439104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50693790
  PAW double counting   =       565.01898162     -437.25269908
  entropy T*S    EENTRO =        -0.06082308
  eigenvalues    EBANDS =        43.04958712
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715885 eV

  energy without entropy =      -14.89633577  energy(sigma->0) =      -14.92674731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6130       2 -72.6130       3 -72.6130       4 -72.6130
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2725      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2637      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6318      0.00000
     15      14.9152      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3443      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5787      0.00000
     50      41.9909      0.00000
     51      42.0475      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0836      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.1797      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84830
      6       8.0164      0.73680
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4383      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6018      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0665      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4325      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5922      0.00000
     49      41.8272      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1101      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0506      2.00000
      3       5.6872      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3603      0.00000
     18      18.4780      0.00000
     19      20.2115      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7867      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4367      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2669      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8375      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5017      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4262      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6505      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6388      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3422      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4323      0.00000
     33      31.4610      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5137      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9395      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9059      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1867      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9976      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6398      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3837      0.00000
     36      31.5630      0.00000
     37      32.1265      0.00000
     38      32.3440      0.00000
     39      34.1787      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2416      0.00000
     50      41.9006      0.00000
     51      42.0843      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2605      0.00000
     63      49.4632      0.00000
     64      50.0045      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06943
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3369      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1273      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7756      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1893      0.00000
     56      46.1922      0.00000
     57      46.4287      0.00000
     58      46.7918      0.00000
     59      46.9771      0.00000
     60      48.0551      0.00000
     61      49.4369      0.00000
     62      49.5952      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8044      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2497      0.00000
     13      15.0949      0.00000
     14      15.1149      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1493      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2967      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9232      0.00000
     35      32.7334      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1024      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8340      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3060      0.00000
     64      49.3069      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00164
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5259      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5423      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1852      0.00000
     42      38.2197      0.00000
     43      38.2247      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5709      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0024      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2448      0.00000
     60      47.5339      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0283      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33722
      9      13.9657      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4103      0.00000
     21      20.9693      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5363      0.00000
     26      26.2664      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4392      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3133      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9103      0.00000
     50      42.6775      0.00000
     51      42.8737      0.00000
     52      44.3999      0.00000
     53      45.1219      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8111      0.00000
     63      50.0725      0.00000
     64      50.1470      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0318      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6922      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4551      0.00000
     39      32.5157      0.00000
     40      32.5306      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3906      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4806      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5024      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03894
      6       8.1460      0.27511
      7       9.0618      0.00003
      8       9.5884      0.00000
      9      10.7398      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2620      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8575      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7308      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9826      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2034      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5166      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5241      1.97533
      7       8.9858      0.00007
      8       9.2264      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6058      0.00000
     18      18.3528      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2404      0.00000
     24      24.8842      0.00000
     25      25.6005      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8883      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0952      0.00000
     41      36.2939      0.00000
     42      37.6057      0.00000
     43      37.9318      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5716      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8275      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8932      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point    13 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67735
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4746      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3980      0.00000
     25      25.4966      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1074      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0924      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6277      0.00000
     53      43.1646      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1056      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    14 :       0.0833   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6139      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8517      0.00000
     23      23.4129      0.00000
     24      23.6589      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9205      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9886      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4453      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8268      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4643      0.00000
     58      45.6940      0.00000
     59      45.9587      0.00000
     60      47.1805      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point    15 :       0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9750      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1982      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5938      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3362      0.00000
     52      43.8122      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9439      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2431      0.00000
     64      49.4415      0.00000

 k-point    16 :       0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0721      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9687      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0369      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2450      0.00000

 k-point    17 :       0.0833   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0487      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68342
      6       7.9488      1.06832
      7       8.5348      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3324      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2358      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4271      0.00000
     43      38.0269      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6770      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point    18 :       0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2398      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9218      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0449      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8979      0.00000
     64      48.9786      0.00000

 k-point    19 :       0.4167   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5179      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55556
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1490      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5155      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7943      0.00000
     22      22.5023      0.00000
     23      23.0950      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2681      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7301      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      50.0280      0.00000

 k-point    20 :       0.0833   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9491      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9495      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7871      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0878      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7239      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7134      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point    21 :       0.2500   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4466      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30035
      6       7.9264      1.17848
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4498      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4437      0.00000
     21      20.9244      0.00000
     22      20.9491      0.00000
     23      21.5171      0.00000
     24      22.7973      0.00000
     25      24.1391      0.00000
     26      26.1869      0.00000
     27      27.4357      0.00000
     28      28.8193      0.00000
     29      29.3433      0.00000
     30      29.3506      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4755      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6104      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4051      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7921      0.00000
     63      48.7487      0.00000
     64      48.7924      0.00000

 k-point    22 :       0.4167   -0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8147      0.00040
      8       8.8379      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5325      0.00000
     19      19.2326      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2053      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0219      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8419      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3136      0.00000
     46      38.9047      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9018      0.00000
     61      47.5699      0.00000
     62      47.5938      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03431
      6       8.1239      0.33200
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8096      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8433      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2438      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5673      0.00000
     21      22.3420      0.00000
     22      22.3868      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4592      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9746      0.00000
     38      33.3799      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3635      0.00000
     64      48.9848      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9015      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3205      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8576      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5423      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0674      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1471      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4939      0.00000
     64      49.9592      0.00000

 k-point    26 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6446      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6359      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9503      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1992      0.00000
     30      28.5179      0.00000
     31      29.8828      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6557      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4537      0.00000
     45      39.4582      0.00000
     46      39.7396      0.00000
     47      40.1890      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0867      0.00000
     61      46.9315      0.00000
     62      47.0642      0.00000
     63      48.7392      0.00000
     64      49.8250      0.00000

 k-point    27 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5617      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2021      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2128      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3691      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7293      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1768      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6701      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point    28 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10828
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9558      0.00000
     13      15.5351      0.00000
     14      16.0334      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0354      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6071      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9590      0.00000
     45      39.7033      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4509      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point    29 :       0.0833   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3257      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8413      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0109      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6779      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4313      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8874      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2937      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1282      0.00000
     64      50.1880      0.00000

 k-point    30 :       0.2500   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01120
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4581      0.00000
     11      14.0714      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8442      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4724      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2496      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6722      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2775      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point    31 :       0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0924      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7010      0.00000
     15      16.7360      0.00000
     16      18.5623      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5029      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2008      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9743      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8162      0.00000
     58      47.6693      0.00000
     59      47.7873      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5052      0.00000

 k-point    32 :       0.0833   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8246      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1812      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5375      0.00000
     30      29.1961      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3135      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7829      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9185      0.00000
     58      45.9280      0.00000
     59      46.6630      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1800      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point    33 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9114      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3975      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9320      0.00000
     15      16.7058      0.00000
     16      16.7214      0.00000
     17      17.4003      0.00000
     18      18.7823      0.00000
     19      19.7539      0.00000
     20      22.5601      0.00000
     21      22.9320      0.00000
     22      23.0332      0.00000
     23      23.2003      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8350      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1707      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9212      0.00000
     57      45.9558      0.00000
     58      46.3633      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8062      0.00000

 k-point    34 :       0.4167   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5031      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5363      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1680      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7821      0.00000
     38      31.9968      0.00000
     39      32.0102      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1995      0.00000
     57      46.1780      0.00000
     58      46.2402      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9256      0.00000
     62      48.9302      0.00000
     63      48.9939      0.00000
     64      49.5312      0.00000

 k-point    35 :       0.0833   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7908      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74447
      6       7.9497      1.06352
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8743      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7175      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0727      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4512      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point    36 :       0.2500   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2938      0.07020
      7       8.9818      0.00007
      8       9.6770      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1508      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3077      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9600      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9805      0.00000

 k-point    37 :       0.4167   -0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60592
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5701      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8720      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5659      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1948      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8757      0.00000
     64      50.0042      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0892      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0830      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7852      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9321      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4058      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5358      0.00000
     51      41.6340      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9132      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6982      0.00000
     64      49.1050      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71955
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7492      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5568      0.00000
     46      40.7849      0.00000
     47      40.9267      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6367      0.00000
     53      43.0927      0.00000
     54      43.3866      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
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     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0858      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2818      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7907      0.00000
     14      15.8889      0.00000
     15      16.4141      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2893      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5988      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3328      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5600      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1796      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4671      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000

 k-point    41 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1829      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5640      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2394      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0863      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0431      0.00000
     37      32.3771      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7085      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4760      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5973      0.00000
     64      49.7484      0.00000

 k-point    42 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9059      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2448      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9669      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5338      0.00000
     33      29.0471      0.00000
     34      29.5425      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4409      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3974      0.00000
     61      47.4528      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point    43 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35011
      9      13.9360      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6709      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5442      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6843      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8514      0.00000
     42      37.3129      0.00000
     43      37.3560      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8573      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8376      0.00000
     63      50.0770      0.00000
     64      50.1412      0.00000

 k-point    44 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5524      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2732      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8324      0.00000
     52      44.3094      0.00000
     53      44.7421      0.00000
     54      44.7523      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.6119      0.00000

 k-point    45 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7983      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62258
      9      13.6653      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4193      0.00000
     23      22.4581      0.00000
     24      22.7877      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7765      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8509      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9819      0.00000
     41      37.2273      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7444      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3393      0.00000
     62      49.5356      0.00000
     63      49.5452      0.00000
     64      49.8696      0.00000

 k-point    46 :       0.0833   -0.4167    0.4167
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6849      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8482      0.00000
     25      24.8737      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5685      0.00000
     36      30.5963      0.00000
     37      31.2117      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5848      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5076      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point    47 :       0.2500   -0.4167    0.4167
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2566      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3709      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5702      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4625      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7784      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3834      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2880      0.00000
     55      45.8771      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6568      0.00000

 k-point    48 :       0.4167   -0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6691      2.00000
      8       5.5677      2.00000
      9      16.5117      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2904      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1725      0.00000
     28      24.4525      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7023      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4402      0.00000
     41      37.6618      0.00000
     42      38.5481      0.00000
     43      38.5506      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8898      0.00000
     56      46.8940      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3923      0.00000
     63      50.3949      0.00000
     64      50.7176      0.00000

 k-point    49 :       0.0833   -0.2500    0.4167
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72097
      7       9.3280      0.00000
      8      10.7029      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1555      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9234      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4228      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4804      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0000      0.00000
     60      48.2749      0.00000
     61      48.5096      0.00000
     62      48.7082      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    50 :       0.2500   -0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4724      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8017      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6632      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2401      0.00000
     44      39.2883      0.00000
     45      39.6758      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3681      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6749      0.00000
     55      44.7623      0.00000
     56      46.0671      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0601      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6503      0.00000

 k-point    51 :       0.4167   -0.2500    0.4167
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5673      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1944      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1692      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0279      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1977      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0511      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5685      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    52 :       0.0833   -0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0006      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8618      0.00025
      9      10.5051      0.00000
     10      10.9978      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2472      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1100      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1425      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5149      0.00000
     48      41.1432      0.00000
     49      41.3226      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4801      0.00000
     58      45.6779      0.00000
     59      45.9479      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4908      0.00000
     64      48.6346      0.00000

 k-point    53 :       0.2500   -0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9713      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2088      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1768      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9856      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0703      0.00000
     23      23.4929      0.00000
     24      24.2367      0.00000
     25      24.4937      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3102      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6088      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2247      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point    54 :       0.4167   -0.0833    0.4167
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22376
      7       8.8601      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8422      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9909      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6665      0.00000
     51      43.6461      0.00000
     52      44.2453      0.00000
     53      45.0371      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2837      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000  -0.000
 -0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000
  0.000   0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731  -0.000  -0.000  16.437  -0.000  -0.000
 -0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437  -0.000
  0.000   0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.369  -0.832   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.832   0.273  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   1.107   0.043   0.000  -0.071  -0.003   0.000
  0.000   0.000   0.043   1.103   0.000  -0.003  -0.070  -0.000
 -0.000  -0.000   0.000   0.000   1.108   0.000   0.000  -0.070
  0.000   0.000  -0.071  -0.003   0.000   0.005   0.000  -0.000
 -0.000   0.000  -0.003  -0.070   0.000   0.000   0.005   0.000
  0.000   0.000   0.000  -0.000  -0.070   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0161: real time    0.0191
    FORLOC:  cpu time    0.0013: real time    0.0014
    FORNL :  cpu time    0.0163: real time    0.0165
    STRESS:  cpu time    0.2476: real time    0.2498
    FORCOR:  cpu time    0.0411: real time    0.0541
    FORHAR:  cpu time    0.0129: real time    0.0159
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.23691   -97.78704   -98.07576     0.00000     3.04331     0.00000
  Hartree     0.15029     0.14834     0.14577    -0.00000     0.00300    -0.00000
  E(xc)     -34.27178   -34.28509   -34.27912    -0.00000    -0.08739     0.00000
  Local       1.51281     1.14590     1.42106     0.00000    -3.03493    -0.00000
  n-local    75.57077    75.72596    75.66099     0.13774     0.98914     0.67332
  augment    -4.12612    -4.12230    -4.11836    -0.00000    -0.04741     0.00000
  Kinetic    60.50309    60.05459    60.00912    -0.29566     0.06682    -3.17852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.28696     0.06516    -0.05149     0.00000     0.93254     0.00000
  in kB       6.97406     1.58354    -1.25130     0.00000    22.66376     0.00000
  external pressure =        2.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860 -0.201984593     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.012377182  0.247543633

  length of vectors
     4.039691860  4.044738323  4.039691860     0.247543633  0.247543633  0.247852870


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.279E-14 -.934E-16 0.136E-15   -.121E-14 0.173E-15 0.166E-15   -.514E-27 0.328E-27 -.173E-28   0.332E-15 0.447E-16 0.108E-15
   0.516E-14 -.249E-14 -.491E-14   -.113E-14 -.804E-16 0.158E-15   0.111E-27 0.277E-27 -.520E-27   0.340E-15 -.386E-16 -.112E-15
   -.487E-14 0.133E-13 -.344E-13   0.116E-14 0.488E-16 0.560E-15   0.728E-28 -.193E-27 0.309E-27   -.356E-15 0.248E-16 -.113E-15
   -.626E-14 0.125E-13 0.124E-13   0.124E-14 -.272E-15 -.776E-15   0.443E-28 -.251E-27 0.797E-28   -.350E-15 -.231E-16 0.118E-15
 -----------------------------------------------------------------------------------------------
   -.318E-14 0.232E-13 -.268E-13   0.546E-16 -.131E-15 0.109E-15   -.287E-27 0.161E-27 -.149E-27   -.346E-16 0.778E-17 0.946E-18
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.00000      2.01985      1.91885         0.000000      0.000000      0.000000
      2.01985      0.00000      2.01985        -0.000000      0.000000      0.000000
      2.01985      2.01985     -0.10099        -0.000000     -0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715885 eV

  energy  without entropy=      -14.89633577  energy(sigma->0) =      -14.92674731
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1409916E-05-0.141E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.5684342E-13-0.568E-13


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0643


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/  7
  Displacement:        2/  2
  Total:              10/ 14
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.8575531976
 B/A-ratio  =     0.6896551724
 C/A-ratio  =     1.5741672015
 COS(beta)  =    -0.9532624800
  
  Lattice vectors:
  
 A1 = (  -4.2416764535,   0.0000000000,  -4.0396918604)
 A2 = (   0.0000000000,  -4.0396918604,   0.0000000000)
 A3 = (   4.4436610465,   0.0000000000,   8.0793837209)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    16.4601952968
 B/A-ratio  =     0.2454218670
 C/A-ratio  =     0.6196902141
 COS(beta)  =    -0.9988184002
  
  Lattice vectors:
  
 A1 = (   7.9783914244,   2.0198459302,  -2.0198459302)
 A2 = (   7.9783914244,  -2.0198459302,  -2.0198459302)
 A3 = (  -9.9982373546,   0.0000000000,   2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =    16.4601952968
 B/A-ratio  =     0.2454218670
 C/A-ratio  =     0.6196902141
 COS(beta)  =    -0.9988184002
  
  Lattice vectors:
  
 A1 = (   7.9783914244,   2.0198459302,  -2.0198459302)
 A2 = (   7.9783914244,  -2.0198459302,  -2.0198459302)
 A3 = (  -9.9982373546,   0.0000000000,   2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
 -0.416667  0.083333  0.083333      4.000000
 -0.250000  0.083333  0.083333      4.000000
 -0.083333  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
 -0.416667  0.250000  0.083333      4.000000
 -0.250000  0.250000  0.083333      4.000000
 -0.083333  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
 -0.416667  0.416667  0.083333      4.000000
 -0.250000  0.416667  0.083333      4.000000
 -0.083333  0.416667  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
 -0.416667  0.083333  0.250000      4.000000
 -0.250000  0.083333  0.250000      4.000000
 -0.083333  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
 -0.416667  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 -0.083333  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
 -0.416667  0.416667  0.250000      4.000000
 -0.250000  0.416667  0.250000      4.000000
 -0.083333  0.416667  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
 -0.416667  0.083333  0.416667      4.000000
 -0.250000  0.083333  0.416667      4.000000
 -0.083333  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
 -0.416667  0.250000  0.416667      4.000000
 -0.250000  0.250000  0.416667      4.000000
 -0.083333  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
 -0.416667  0.416667  0.416667      4.000000
 -0.250000  0.416667  0.416667      4.000000
 -0.083333  0.416667  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.019597      4.000000
  0.061886  0.020629  0.017534      4.000000
  0.103143  0.020629  0.015471      4.000000
 -0.103143  0.020629  0.025786      4.000000
 -0.061886  0.020629  0.023723      4.000000
 -0.020629  0.020629  0.021660      4.000000
  0.020629  0.061886  0.019597      4.000000
  0.061886  0.061886  0.017534      4.000000
  0.103143  0.061886  0.015471      4.000000
 -0.103143  0.061886  0.025786      4.000000
 -0.061886  0.061886  0.023723      4.000000
 -0.020629  0.061886  0.021660      4.000000
  0.020629  0.103143  0.019597      4.000000
  0.061886  0.103143  0.017534      4.000000
  0.103143  0.103143  0.015471      4.000000
 -0.103143  0.103143  0.025786      4.000000
 -0.061886  0.103143  0.023723      4.000000
 -0.020629  0.103143  0.021660      4.000000
  0.020629  0.020629  0.060854      4.000000
  0.061886  0.020629  0.058792      4.000000
  0.103143  0.020629  0.056729      4.000000
 -0.103143  0.020629  0.067043      4.000000
 -0.061886  0.020629  0.064980      4.000000
 -0.020629  0.020629  0.062917      4.000000
  0.020629  0.061886  0.060854      4.000000
  0.061886  0.061886  0.058792      4.000000
  0.103143  0.061886  0.056729      4.000000
 -0.103143  0.061886  0.067043      4.000000
 -0.061886  0.061886  0.064980      4.000000
 -0.020629  0.061886  0.062917      4.000000
  0.020629  0.103143  0.060854      4.000000
  0.061886  0.103143  0.058792      4.000000
  0.103143  0.103143  0.056729      4.000000
 -0.103143  0.103143  0.067043      4.000000
 -0.061886  0.103143  0.064980      4.000000
 -0.020629  0.103143  0.062917      4.000000
  0.020629  0.020629  0.102112      4.000000
  0.061886  0.020629  0.100049      4.000000
  0.103143  0.020629  0.097986      4.000000
 -0.103143  0.020629  0.108300      4.000000
 -0.061886  0.020629  0.106237      4.000000
 -0.020629  0.020629  0.104175      4.000000
  0.020629  0.061886  0.102112      4.000000
  0.061886  0.061886  0.100049      4.000000
  0.103143  0.061886  0.097986      4.000000
 -0.103143  0.061886  0.108300      4.000000
 -0.061886  0.061886  0.106237      4.000000
 -0.020629  0.061886  0.104175      4.000000
  0.020629  0.103143  0.102112      4.000000
  0.061886  0.103143  0.100049      4.000000
  0.103143  0.103143  0.097986      4.000000
 -0.103143  0.103143  0.108300      4.000000
 -0.061886  0.103143  0.106237      4.000000
 -0.020629  0.103143  0.104175      4.000000
 
    WAVPRE:  cpu time    0.1694: real time    0.3474
    FEWALD:  cpu time    0.0004: real time    0.0005
    GENKIN:  cpu time    0.0073: real time    0.0074
    ORTHCH:  cpu time    0.7993: real time    0.9792
     LOOP+:  cpu time   81.4169: real time   90.0827


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0647
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   19.6948: real time   21.5567
       DOS:  cpu time    0.0044: real time    0.0047
    CHARGE:  cpu time    0.0182: real time    0.0203
    MIXING:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   19.7695: real time   21.6492

 eigenvalue-minimisations  : 12800
 total energy-change (2. order) :-0.1301612E-01  (-0.1464106E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1550925 magnetization 

 Broyden mixing:
  rms(total) = 0.66178E-01    rms(broyden)= 0.66178E-01
  rms(prec ) = 0.17709E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44375596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50814222
  PAW double counting   =       565.00800089     -437.24177651
  entropy T*S    EENTRO =        -0.06116239
  eigenvalues    EBANDS =        43.03753979
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97017290 eV

  energy without entropy =      -14.90901051  energy(sigma->0) =      -14.93959170


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0637: real time    0.0777
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    9.6339: real time   10.8758
       DOS:  cpu time    0.0042: real time    0.0045
    CHARGE:  cpu time    0.0165: real time    0.0190
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    9.7226: real time   10.9815

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) : 0.9617531E-02  (-0.6487040E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1548650 magnetization 

 Broyden mixing:
  rms(total) = 0.40104E-01    rms(broyden)= 0.40104E-01
  rms(prec ) = 0.10722E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5076
  2.5076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.43615058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50931298
  PAW double counting   =       564.82620328     -437.06075853
  entropy T*S    EENTRO =        -0.06102972
  eigenvalues    EBANDS =        43.04136966
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96055537 eV

  energy without entropy =      -14.89952565  energy(sigma->0) =      -14.93004051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0943
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   18.9583: real time   20.8727
       DOS:  cpu time    0.0042: real time    0.0046
    CHARGE:  cpu time    0.0168: real time    0.0189
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   19.0615: real time   20.9951

 eigenvalue-minimisations  : 12352
 total energy-change (2. order) : 0.3746237E-02  (-0.1228943E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545554 magnetization 

 Broyden mixing:
  rms(total) = 0.39558E-02    rms(broyden)= 0.39558E-02
  rms(prec ) = 0.10479E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4951
  2.2676  2.7226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44739264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50685799
  PAW double counting   =       564.95123523     -437.18609915
  entropy T*S    EENTRO =        -0.06081433
  eigenvalues    EBANDS =        43.05399623
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95680913 eV

  energy without entropy =      -14.89599480  energy(sigma->0) =      -14.92640196


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.0789
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time   10.8886: real time   12.2189
       DOS:  cpu time    0.0040: real time    0.0043
    CHARGE:  cpu time    0.0166: real time    0.0186
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   10.9776: real time   12.3257

 eigenvalue-minimisations  :  8320
 total energy-change (2. order) :-0.3316678E-03  (-0.1365826E-04)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545588 magnetization 

 Broyden mixing:
  rms(total) = 0.22701E-03    rms(broyden)= 0.22701E-03
  rms(prec ) = 0.49012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0815
  1.0781  2.3421  2.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44456909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50697762
  PAW double counting   =       565.14361853     -437.37734592
  entropy T*S    EENTRO =        -0.06082288
  eigenvalues    EBANDS =        43.04983267
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95714080 eV

  energy without entropy =      -14.89631792  energy(sigma->0) =      -14.92672936


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0767
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time   19.0133: real time   20.8819
       DOS:  cpu time    0.0044: real time    0.0047
    CHARGE:  cpu time    0.0165: real time    0.0185
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   19.1010: real time   20.9869

 eigenvalue-minimisations  : 12352
 total energy-change (2. order) :-0.1738441E-04  (-0.8150353E-07)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545567 magnetization 

 Broyden mixing:
  rms(total) = 0.86672E-04    rms(broyden)= 0.86672E-04
  rms(prec ) = 0.13092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0420
  1.0154  2.8383  2.3543  1.9601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44443166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50697191
  PAW double counting   =       565.08000695     -437.31373816
  entropy T*S    EENTRO =        -0.06082318
  eigenvalues    EBANDS =        43.04967626
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715818 eV

  energy without entropy =      -14.89633501  energy(sigma->0) =      -14.92674659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.0807
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time   10.8445: real time   12.1991
       DOS:  cpu time    0.0041: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   10.9172: real time   12.2866

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) :-0.7731196E-06  (-0.3694950E-09)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545567 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44440218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50695421
  PAW double counting   =       565.01977428     -437.25356905
  entropy T*S    EENTRO =        -0.06082307
  eigenvalues    EBANDS =        43.04969176
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715896 eV

  energy without entropy =      -14.89633588  energy(sigma->0) =      -14.92674742


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6129       2 -72.6129       3 -72.6129       4 -72.6129
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9490      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9496      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7871      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0879      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7240      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7135      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7909      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74447
      6       7.9497      1.06351
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8743      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7175      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0727      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4513      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0007      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8619      0.00025
      9      10.5051      0.00000
     10      10.9979      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2473      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1101      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1425      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5149      0.00000
     48      41.1432      0.00000
     49      41.3227      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4801      0.00000
     58      45.6779      0.00000
     59      45.9479      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4908      0.00000
     64      48.6346      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2939      0.07020
      7       8.9818      0.00007
      8       9.6771      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1509      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3078      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9600      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9966      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9712      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2089      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1769      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9857      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0704      0.00000
     23      23.4929      0.00000
     24      24.2368      0.00000
     25      24.4937      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3103      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6089      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2248      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22376
      7       8.8602      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8423      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9910      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6666      0.00000
     51      43.6461      0.00000
     52      44.2454      0.00000
     53      45.0372      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2837      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2509      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9115      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3976      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9321      0.00000
     15      16.7058      0.00000
     16      16.7215      0.00000
     17      17.4003      0.00000
     18      18.7823      0.00000
     19      19.7540      0.00000
     20      22.5601      0.00000
     21      22.9321      0.00000
     22      23.0332      0.00000
     23      23.2004      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8351      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1707      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9213      0.00000
     57      45.9558      0.00000
     58      46.3634      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8062      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4725      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8018      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6633      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2401      0.00000
     44      39.2883      0.00000
     45      39.6759      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3681      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6750      0.00000
     55      44.7623      0.00000
     56      46.0672      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0601      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6504      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5674      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1945      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1693      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0279      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1977      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0512      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5685      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6692      2.00000
      8       5.5677      2.00000
      9      16.5118      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2905      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1726      0.00000
     28      24.4525      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7023      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4402      0.00000
     41      37.6618      0.00000
     42      38.5482      0.00000
     43      38.5507      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8899      0.00000
     56      46.8941      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3950      0.00000
     63      50.4901      0.00000
     64      50.7176      0.00000

 k-point    11 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0893      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0831      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7852      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9321      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4059      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5359      0.00000
     51      41.6340      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9133      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6983      0.00000
     64      49.1050      0.00000

 k-point    12 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03430
      6       8.1239      0.33201
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8097      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8434      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2439      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point    13 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2726      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2638      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6319      0.00000
     15      14.9153      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3444      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5788      0.00000
     50      41.9909      0.00000
     51      42.0476      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0836      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.2217      0.00000

 k-point    14 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4466      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30036
      6       7.9264      1.17849
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4499      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4437      0.00000
     21      20.9245      0.00000
     22      20.9492      0.00000
     23      21.5171      0.00000
     24      22.7973      0.00000
     25      24.1391      0.00000
     26      26.1870      0.00000
     27      27.4357      0.00000
     28      28.8193      0.00000
     29      29.3433      0.00000
     30      29.3507      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4755      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6104      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4052      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7922      0.00000
     63      48.7487      0.00000
     64      48.7924      0.00000

 k-point    15 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71954
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7493      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5568      0.00000
     46      40.7849      0.00000
     47      40.9268      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6368      0.00000
     53      43.0927      0.00000
     54      43.3866      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
     58      46.6750      0.00000
     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0859      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point    16 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5674      0.00000
     21      22.3420      0.00000
     22      22.3869      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4592      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9746      0.00000
     38      33.3799      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3635      0.00000
     64      48.9848      0.00000

 k-point    17 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84832
      6       8.0164      0.73681
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4384      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6019      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0666      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4326      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5922      0.00000
     49      41.8273      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1101      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point    18 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8148      0.00040
      8       8.8380      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5325      0.00000
     19      19.2327      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2053      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0220      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8419      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3137      0.00000
     46      38.9046      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9018      0.00000
     61      47.5699      0.00000
     62      47.5938      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point    19 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60592
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5702      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8720      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5660      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1949      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8758      0.00000
     64      50.0042      0.00000

 k-point    20 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2819      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7908      0.00000
     14      15.8889      0.00000
     15      16.4142      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2894      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5989      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3329      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5601      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1797      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4671      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000

 k-point    21 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9016      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3206      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8577      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5423      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0675      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1471      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4940      0.00000
     64      49.9592      0.00000

 k-point    22 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0507      2.00000
      3       5.6873      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3604      0.00000
     18      18.4780      0.00000
     19      20.2116      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7868      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4367      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2670      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8376      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5018      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0488      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68342
      6       7.9488      1.06832
      7       8.5349      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3325      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2359      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4272      0.00000
     43      38.0269      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6770      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8247      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1813      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5376      0.00000
     30      29.1962      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3135      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7830      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9185      0.00000
     58      45.9280      0.00000
     59      46.6631      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1801      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72097
      7       9.3280      0.00000
      8      10.7030      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1556      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9235      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4229      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4805      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0000      0.00000
     60      48.2750      0.00000
     61      48.5096      0.00000
     62      48.7083      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    26 :      -0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1830      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5640      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2395      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0864      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0431      0.00000
     37      32.3771      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7085      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4761      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5973      0.00000
     64      49.7484      0.00000

 k-point    27 :      -0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6447      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6360      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9504      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1993      0.00000
     30      28.5179      0.00000
     31      29.8828      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6557      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4538      0.00000
     45      39.4582      0.00000
     46      39.7397      0.00000
     47      40.1890      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0868      0.00000
     61      46.9315      0.00000
     62      47.0643      0.00000
     63      48.7392      0.00000
     64      49.8266      0.00000

 k-point    28 :      -0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03894
      6       8.1460      0.27511
      7       9.0618      0.00003
      8       9.5884      0.00000
      9      10.7399      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2621      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8576      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7309      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9826      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2035      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5167      0.00000

 k-point    29 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2399      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9219      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0450      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8980      0.00000
     64      48.9516      0.00000

 k-point    30 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9060      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2449      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9670      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5338      0.00000
     33      29.0471      0.00000
     34      29.5424      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4410      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3975      0.00000
     61      47.4528      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point    31 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8045      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2498      0.00000
     13      15.0949      0.00000
     14      15.1150      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1493      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2968      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9233      0.00000
     35      32.7334      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1024      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8341      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3060      0.00000
     64      49.3069      0.00000

 k-point    32 :      -0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4263      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6506      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6389      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3423      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4323      0.00000
     33      31.4611      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5137      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9394      0.00000

 k-point    33 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5180      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55556
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1491      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5156      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7944      0.00000
     22      22.5023      0.00000
     23      23.0951      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2682      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7302      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      50.0280      0.00000

 k-point    34 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5030      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5364      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1681      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7822      0.00000
     38      31.9968      0.00000
     39      32.0103      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1996      0.00000
     57      46.1780      0.00000
     58      46.2402      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9256      0.00000
     62      48.9302      0.00000
     63      48.9939      0.00000
     64      49.5108      0.00000

 k-point    35 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35011
      9      13.9361      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6710      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5443      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6843      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8515      0.00000
     42      37.3129      0.00000
     43      37.3561      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8574      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8377      0.00000
     63      50.0771      0.00000
     64      50.1412      0.00000

 k-point    36 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00164
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5260      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5424      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1852      0.00000
     42      38.2197      0.00000
     43      38.2248      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5710      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0025      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2449      0.00000
     60      47.5340      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0426      0.00000

 k-point    37 :      -0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9060      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1868      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9977      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6399      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3838      0.00000
     36      31.5630      0.00000
     37      32.1266      0.00000
     38      32.3440      0.00000
     39      34.1788      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2417      0.00000
     50      41.9006      0.00000
     51      42.0843      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2605      0.00000
     63      49.4632      0.00000
     64      50.0045      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6140      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8518      0.00000
     23      23.4129      0.00000
     24      23.6590      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9205      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9887      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4454      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8269      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4644      0.00000
     58      45.6940      0.00000
     59      45.9588      0.00000
     60      47.1805      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3258      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8414      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0110      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6779      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4313      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8875      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2938      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1282      0.00000
     64      50.1880      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6850      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8482      0.00000
     25      24.8738      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5686      0.00000
     36      30.5963      0.00000
     37      31.2117      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5848      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5076      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point    41 :      -0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5524      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2733      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8325      0.00000
     52      44.3094      0.00000
     53      44.7422      0.00000
     54      44.7524      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.6119      0.00000

 k-point    42 :      -0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5618      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2022      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2128      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3691      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7293      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1769      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6702      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point    43 :      -0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5242      1.97533
      7       8.9858      0.00007
      8       9.2265      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6059      0.00000
     18      18.3529      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2405      0.00000
     24      24.8842      0.00000
     25      25.6006      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8883      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0953      0.00000
     41      36.2939      0.00000
     42      37.6057      0.00000
     43      37.9317      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5717      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8276      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8932      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point    44 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9749      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1983      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5939      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3362      0.00000
     52      43.8123      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9440      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2432      0.00000
     64      49.4415      0.00000

 k-point    45 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01120
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4582      0.00000
     11      14.0715      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8443      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4724      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2497      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6723      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2775      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point    46 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2566      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3710      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5703      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4625      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7785      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3834      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2881      0.00000
     55      45.8771      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6569      0.00000

 k-point    47 :      -0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7984      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62257
      9      13.6654      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4194      0.00000
     23      22.4581      0.00000
     24      22.7877      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7766      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8510      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9820      0.00000
     41      37.2274      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7445      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3393      0.00000
     62      49.5357      0.00000
     63      49.5453      0.00000
     64      49.8696      0.00000

 k-point    48 :      -0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10828
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9558      0.00000
     13      15.5351      0.00000
     14      16.0335      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0355      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6071      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9591      0.00000
     45      39.7034      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4510      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point    49 :      -0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67734
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4747      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3981      0.00000
     25      25.4967      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1075      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0925      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6278      0.00000
     53      43.1647      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1057      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    50 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0722      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9688      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0370      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2450      0.00000

 k-point    51 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0925      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7011      0.00000
     15      16.7360      0.00000
     16      18.5624      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5030      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2008      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9744      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8163      0.00000
     58      47.6693      0.00000
     59      47.7874      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5053      0.00000

 k-point    52 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0318      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6921      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4552      0.00000
     39      32.5157      0.00000
     40      32.5307      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3907      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4806      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5508      0.00000

 k-point    53 :      -0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33721
      9      13.9658      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4104      0.00000
     21      20.9694      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5364      0.00000
     26      26.2664      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4393      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3134      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9103      0.00000
     50      42.6775      0.00000
     51      42.8737      0.00000
     52      44.3999      0.00000
     53      45.1219      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8111      0.00000
     63      50.0726      0.00000
     64      50.1470      0.00000

 k-point    54 :      -0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06943
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3370      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1273      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7757      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1894      0.00000
     56      46.1922      0.00000
     57      46.4287      0.00000
     58      46.7919      0.00000
     59      46.9771      0.00000
     60      48.0551      0.00000
     61      49.4369      0.00000
     62      49.5953      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000  -0.000   5.731   0.000  -0.000
 -0.000  -0.000   0.000   1.988   0.000   0.000   5.731   0.000
  0.000   0.000  -0.000   0.000   1.988  -0.000   0.000   5.731
 -0.000  -0.000   5.731   0.000  -0.000  16.437   0.000  -0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.437   0.000
  0.000   0.000  -0.000   0.000   5.731  -0.000   0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.368  -0.832   0.000   0.000   0.000   0.000   0.000   0.000
 -0.832   0.273   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.108  -0.000  -0.000  -0.070   0.000   0.000
  0.000   0.000   0.000   1.107  -0.043   0.000  -0.071   0.003
  0.000   0.000  -0.000  -0.043   1.103  -0.000   0.003  -0.070
 -0.000   0.000  -0.070   0.000  -0.000   0.005   0.000   0.000
  0.000   0.000  -0.000  -0.071   0.003  -0.000   0.005  -0.000
  0.000   0.000   0.000   0.003  -0.070   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0167: real time    0.0202
    FORLOC:  cpu time    0.0015: real time    0.0016
    FORNL :  cpu time    0.0163: real time    0.0165
    STRESS:  cpu time    0.2471: real time    0.2499
    FORCOR:  cpu time    0.0432: real time    0.0572
    FORHAR:  cpu time    0.0116: real time    0.0151
    MIXING:  cpu time    0.0017: real time    0.0018
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.07576   -98.23691   -97.78704    -0.00000    -0.00000    -3.04331
  Hartree     0.14577     0.15029     0.14834    -0.00000    -0.00000    -0.00300
  E(xc)     -34.27910   -34.27181   -34.28508     0.00000     0.00001     0.08740
  Local       1.42115     1.51283     1.14598     0.00000     0.00000     3.03489
  n-local    75.66077    75.57058    75.72574    -0.10494     0.67394    -0.98910
  augment    -4.11834    -4.12610    -4.12228    -0.00000     0.00000     0.04741
  Kinetic    60.00911    60.50308    60.05458     0.13571    -3.13645    -0.06681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05159     0.28676     0.06505     0.00000     0.00000    -0.93251
  in kB      -1.25378     6.96934     1.58097     0.00000     0.00000   -22.66312
  external pressure =        2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000 -0.012377182
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.201984593  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.044738323     0.247852870  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.268E-14 0.211E-15 -.916E-15   -.584E-15 -.141E-14 -.666E-15   -.403E-27 -.267E-27 0.592E-27   0.647E-15 0.678E-17 0.751E-16
   0.310E-14 -.431E-14 -.500E-14   -.596E-15 0.191E-14 0.246E-15   -.243E-27 0.690E-28 -.233E-27   0.649E-15 0.176E-16 -.133E-15
   -.211E-13 -.408E-15 -.329E-13   0.591E-15 -.197E-14 0.380E-15   0.528E-27 0.956E-28 -.336E-27   -.630E-15 0.119E-16 -.823E-16
   -.117E-13 0.278E-15 0.575E-14   0.581E-15 0.135E-14 -.502E-16   -.600E-27 -.661E-27 -.119E-27   -.635E-15 -.534E-18 0.137E-15
 -----------------------------------------------------------------------------------------------
   -.270E-13 -.423E-14 -.330E-13   -.744E-17 -.113E-15 -.904E-16   -.718E-27 -.763E-27 -.955E-28   0.309E-16 0.357E-16 -.292E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
      0.10099      2.01985      2.01985         0.000000      0.000000     -0.000000
      2.12084      0.00000      2.01985        -0.000000      0.000000      0.000000
      2.01985      2.01985      0.00000        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715896 eV

  energy  without entropy=      -14.89633588  energy(sigma->0) =      -14.92674742
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1084845E-06-0.108E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0648


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/  7
  Displacement:        1/  2
  Total:              11/ 14
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     5.5719931261
 B/A-ratio  =     0.7249994336
 C/A-ratio  =     1.5900478922
 COS(beta)  =    -0.9437810254
  
  Lattice vectors:
  
 A1 = (  -3.8377072674,   0.0000000000,  -4.0396918604)
 A2 = (   0.0000000000,  -4.0396918604,   0.0000000000)
 A3 = (   3.6357226744,   0.0000000000,   8.0793837209)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (  -2.0198459302,  -2.0198459302,   0.0000000000)
 A2 = (  -2.0198459302,   2.0198459302,   0.0000000000)
 A3 = (   6.1605300872,   0.0000000000,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     4.0396918604
 B/A-ratio  =     1.0000000000
 C/A-ratio  =     1.6048753846
 COS(beta)  =    -0.9502295410
  
  Lattice vectors:
  
 A1 = (  -2.0198459302,  -2.0198459302,   0.0000000000)
 A2 = (  -2.0198459302,   2.0198459302,   0.0000000000)
 A3 = (   6.1605300872,   0.0000000000,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_2h.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     54 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      4.000000
  0.250000  0.083333  0.083333      4.000000
  0.416667  0.083333  0.083333      4.000000
 -0.416667  0.083333  0.083333      4.000000
 -0.250000  0.083333  0.083333      4.000000
 -0.083333  0.083333  0.083333      4.000000
  0.083333  0.250000  0.083333      4.000000
  0.250000  0.250000  0.083333      4.000000
  0.416667  0.250000  0.083333      4.000000
 -0.416667  0.250000  0.083333      4.000000
 -0.250000  0.250000  0.083333      4.000000
 -0.083333  0.250000  0.083333      4.000000
  0.083333  0.416667  0.083333      4.000000
  0.250000  0.416667  0.083333      4.000000
  0.416667  0.416667  0.083333      4.000000
 -0.416667  0.416667  0.083333      4.000000
 -0.250000  0.416667  0.083333      4.000000
 -0.083333  0.416667  0.083333      4.000000
  0.083333  0.083333  0.250000      4.000000
  0.250000  0.083333  0.250000      4.000000
  0.416667  0.083333  0.250000      4.000000
 -0.416667  0.083333  0.250000      4.000000
 -0.250000  0.083333  0.250000      4.000000
 -0.083333  0.083333  0.250000      4.000000
  0.083333  0.250000  0.250000      4.000000
  0.250000  0.250000  0.250000      4.000000
  0.416667  0.250000  0.250000      4.000000
 -0.416667  0.250000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
 -0.083333  0.250000  0.250000      4.000000
  0.083333  0.416667  0.250000      4.000000
  0.250000  0.416667  0.250000      4.000000
  0.416667  0.416667  0.250000      4.000000
 -0.416667  0.416667  0.250000      4.000000
 -0.250000  0.416667  0.250000      4.000000
 -0.083333  0.416667  0.250000      4.000000
  0.083333  0.083333  0.416667      4.000000
  0.250000  0.083333  0.416667      4.000000
  0.416667  0.083333  0.416667      4.000000
 -0.416667  0.083333  0.416667      4.000000
 -0.250000  0.083333  0.416667      4.000000
 -0.083333  0.083333  0.416667      4.000000
  0.083333  0.250000  0.416667      4.000000
  0.250000  0.250000  0.416667      4.000000
  0.416667  0.250000  0.416667      4.000000
 -0.416667  0.250000  0.416667      4.000000
 -0.250000  0.250000  0.416667      4.000000
 -0.083333  0.250000  0.416667      4.000000
  0.083333  0.416667  0.416667      4.000000
  0.250000  0.416667  0.416667      4.000000
  0.416667  0.416667  0.416667      4.000000
 -0.416667  0.416667  0.416667      4.000000
 -0.250000  0.416667  0.416667      4.000000
 -0.083333  0.416667  0.416667      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.021660      4.000000
  0.061886  0.020629  0.023723      4.000000
  0.103143  0.020629  0.025786      4.000000
 -0.103143  0.020629  0.015471      4.000000
 -0.061886  0.020629  0.017534      4.000000
 -0.020629  0.020629  0.019597      4.000000
  0.020629  0.061886  0.021660      4.000000
  0.061886  0.061886  0.023723      4.000000
  0.103143  0.061886  0.025786      4.000000
 -0.103143  0.061886  0.015471      4.000000
 -0.061886  0.061886  0.017534      4.000000
 -0.020629  0.061886  0.019597      4.000000
  0.020629  0.103143  0.021660      4.000000
  0.061886  0.103143  0.023723      4.000000
  0.103143  0.103143  0.025786      4.000000
 -0.103143  0.103143  0.015471      4.000000
 -0.061886  0.103143  0.017534      4.000000
 -0.020629  0.103143  0.019597      4.000000
  0.020629  0.020629  0.062917      4.000000
  0.061886  0.020629  0.064980      4.000000
  0.103143  0.020629  0.067043      4.000000
 -0.103143  0.020629  0.056729      4.000000
 -0.061886  0.020629  0.058792      4.000000
 -0.020629  0.020629  0.060854      4.000000
  0.020629  0.061886  0.062917      4.000000
  0.061886  0.061886  0.064980      4.000000
  0.103143  0.061886  0.067043      4.000000
 -0.103143  0.061886  0.056729      4.000000
 -0.061886  0.061886  0.058792      4.000000
 -0.020629  0.061886  0.060854      4.000000
  0.020629  0.103143  0.062917      4.000000
  0.061886  0.103143  0.064980      4.000000
  0.103143  0.103143  0.067043      4.000000
 -0.103143  0.103143  0.056729      4.000000
 -0.061886  0.103143  0.058792      4.000000
 -0.020629  0.103143  0.060854      4.000000
  0.020629  0.020629  0.104175      4.000000
  0.061886  0.020629  0.106237      4.000000
  0.103143  0.020629  0.108300      4.000000
 -0.103143  0.020629  0.097986      4.000000
 -0.061886  0.020629  0.100049      4.000000
 -0.020629  0.020629  0.102112      4.000000
  0.020629  0.061886  0.104175      4.000000
  0.061886  0.061886  0.106237      4.000000
  0.103143  0.061886  0.108300      4.000000
 -0.103143  0.061886  0.097986      4.000000
 -0.061886  0.061886  0.100049      4.000000
 -0.020629  0.061886  0.102112      4.000000
  0.020629  0.103143  0.104175      4.000000
  0.061886  0.103143  0.106237      4.000000
  0.103143  0.103143  0.108300      4.000000
 -0.103143  0.103143  0.097986      4.000000
 -0.061886  0.103143  0.100049      4.000000
 -0.020629  0.103143  0.102112      4.000000
 
    WAVPRE:  cpu time    0.0721: real time    0.1076
    FEWALD:  cpu time    0.0004: real time    0.0005
    GENKIN:  cpu time    0.0073: real time    0.0074
    ORTHCH:  cpu time    0.7859: real time    0.9822
     LOOP+:  cpu time   90.8445: real time  100.8007


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0645
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time   18.4356: real time   20.3091
       DOS:  cpu time    0.0042: real time    0.0046
    CHARGE:  cpu time    0.0164: real time    0.0186
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   18.5080: real time   20.4012

 eigenvalue-minimisations  : 12224
 total energy-change (2. order) :-0.3668659E-01  (-0.2097973E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1550227 magnetization 

 Broyden mixing:
  rms(total) = 0.10111E+00    rms(broyden)= 0.10111E+00
  rms(prec ) = 0.27128E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44310246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50934045
  PAW double counting   =       565.00178653     -437.23559669
  entropy T*S    EENTRO =        -0.06138659
  eigenvalues    EBANDS =        43.01467138
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.99384478 eV

  energy without entropy =      -14.93245819  energy(sigma->0) =      -14.96315148


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0952
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   11.0619: real time   12.3901
       DOS:  cpu time    0.0040: real time    0.0043
    CHARGE:  cpu time    0.0181: real time    0.0201
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   11.1685: real time   12.5146

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.2460977E-01  (-0.1365557E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1547438 magnetization 

 Broyden mixing:
  rms(total) = 0.58451E-01    rms(broyden)= 0.58451E-01
  rms(prec ) = 0.15648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3639
  2.3639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.42319658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.51211664
  PAW double counting   =       564.36912223     -436.60380436
  entropy T*S    EENTRO =        -0.06116532
  eigenvalues    EBANDS =        43.02280214
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.96923501 eV

  energy without entropy =      -14.90806970  energy(sigma->0) =      -14.93865235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0952
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time   19.4164: real time   21.3478
       DOS:  cpu time    0.0043: real time    0.0047
    CHARGE:  cpu time    0.0163: real time    0.0188
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   19.5215: real time   21.4714

 eigenvalue-minimisations  : 12480
 total energy-change (2. order) : 0.1209162E-01  (-0.2255068E-02)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545443 magnetization 

 Broyden mixing:
  rms(total) = 0.25366E-02    rms(broyden)= 0.25366E-02
  rms(prec ) = 0.45869E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8609
  1.3539  2.3679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44526773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50697607
  PAW double counting   =       564.89977440     -437.13468948
  entropy T*S    EENTRO =        -0.06082042
  eigenvalues    EBANDS =        43.05171239
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95714339 eV

  energy without entropy =      -14.89632297  energy(sigma->0) =      -14.92673318


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0964
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    8.7735: real time    9.9497
       DOS:  cpu time    0.0041: real time    0.0044
    CHARGE:  cpu time    0.0171: real time    0.0192
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    8.8793: real time   10.0743

 eigenvalue-minimisations  :  7424
 total energy-change (2. order) :-0.1337526E-04  (-0.3720147E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545532 magnetization 

 Broyden mixing:
  rms(total) = 0.11255E-02    rms(broyden)= 0.11255E-02
  rms(prec ) = 0.20264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0296
  1.0213  2.3437  2.7237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44471305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50696669
  PAW double counting   =       564.98539612     -437.21959998
  entropy T*S    EENTRO =        -0.06082230
  eigenvalues    EBANDS =        43.05042563
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715676 eV

  energy without entropy =      -14.89633446  energy(sigma->0) =      -14.92674561


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0951
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time   21.4716: real time   23.4067
       DOS:  cpu time    0.0040: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   21.5579: real time   23.5081

 eigenvalue-minimisations  : 13376
 total energy-change (2. order) :-0.2082469E-05  (-0.1431811E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545532 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.09951128
  -Hartree energ DENC   =        -0.44439080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50693749
  PAW double counting   =       565.02317986     -437.25689625
  entropy T*S    EENTRO =        -0.06082308
  eigenvalues    EBANDS =        43.04958540
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.95715885 eV

  energy without entropy =      -14.89633577  energy(sigma->0) =      -14.92674731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6130       2 -72.6130       3 -72.6130       4 -72.6130
 
 
 
 E-fermi :   7.9625     XC(G=0): -10.1998     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9364      2.00000
      2       4.2725      2.00000
      3       4.2897      2.00000
      4       4.3397      2.00000
      5       7.5045      1.97968
      6       7.5688      1.96170
      7       7.5952      1.95044
      8      11.2475      0.00000
      9      11.2637      0.00000
     10      11.8522      0.00000
     11      12.9031      0.00000
     12      13.7773      0.00000
     13      13.7997      0.00000
     14      14.6318      0.00000
     15      14.9152      0.00000
     16      14.9349      0.00000
     17      18.3194      0.00000
     18      18.3443      0.00000
     19      18.6032      0.00000
     20      18.9472      0.00000
     21      19.2756      0.00000
     22      20.1868      0.00000
     23      22.2038      0.00000
     24      22.4757      0.00000
     25      23.6054      0.00000
     26      26.3686      0.00000
     27      26.4395      0.00000
     28      26.9182      0.00000
     29      29.6951      0.00000
     30      32.2808      0.00000
     31      32.4231      0.00000
     32      32.4304      0.00000
     33      33.8155      0.00000
     34      33.8905      0.00000
     35      33.9059      0.00000
     36      33.9860      0.00000
     37      34.0717      0.00000
     38      34.2015      0.00000
     39      34.2818      0.00000
     40      34.3693      0.00000
     41      34.3760      0.00000
     42      39.5994      0.00000
     43      39.6321      0.00000
     44      39.8935      0.00000
     45      40.5356      0.00000
     46      40.5523      0.00000
     47      41.2250      0.00000
     48      41.5603      0.00000
     49      41.5787      0.00000
     50      41.9909      0.00000
     51      42.0475      0.00000
     52      42.5510      0.00000
     53      43.2589      0.00000
     54      43.2679      0.00000
     55      43.9378      0.00000
     56      43.9468      0.00000
     57      44.0960      0.00000
     58      45.5503      0.00000
     59      46.0547      0.00000
     60      46.0836      0.00000
     61      46.4996      0.00000
     62      46.7522      0.00000
     63      46.7934      0.00000
     64      48.1797      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4202      2.00000
      2       1.9533      2.00000
      3       4.6289      2.00000
      4       4.8242      2.00000
      5       7.9556      1.03431
      6       8.1239      0.33200
      7       9.0704      0.00003
      8       9.5840      0.00000
      9      10.7697      0.00000
     10      11.6380      0.00000
     11      11.6453      0.00000
     12      12.1952      0.00000
     13      14.1983      0.00000
     14      15.4586      0.00000
     15      16.3687      0.00000
     16      16.9044      0.00000
     17      17.7493      0.00000
     18      17.8096      0.00000
     19      18.8653      0.00000
     20      19.2613      0.00000
     21      21.0965      0.00000
     22      21.4770      0.00000
     23      21.9430      0.00000
     24      22.7000      0.00000
     25      23.9751      0.00000
     26      25.6969      0.00000
     27      26.8924      0.00000
     28      29.3065      0.00000
     29      29.8591      0.00000
     30      29.9469      0.00000
     31      30.2687      0.00000
     32      30.5823      0.00000
     33      30.8433      0.00000
     34      31.4373      0.00000
     35      32.9077      0.00000
     36      33.6171      0.00000
     37      33.9430      0.00000
     38      34.1702      0.00000
     39      34.6882      0.00000
     40      35.2961      0.00000
     41      37.6991      0.00000
     42      37.7732      0.00000
     43      38.4221      0.00000
     44      38.5585      0.00000
     45      39.8972      0.00000
     46      40.6374      0.00000
     47      41.4042      0.00000
     48      41.5577      0.00000
     49      41.7184      0.00000
     50      41.8975      0.00000
     51      41.9662      0.00000
     52      42.5886      0.00000
     53      43.1539      0.00000
     54      43.1702      0.00000
     55      43.1800      0.00000
     56      44.2438      0.00000
     57      44.8294      0.00000
     58      45.0257      0.00000
     59      45.3197      0.00000
     60      45.3398      0.00000
     61      45.6121      0.00000
     62      47.6853      0.00000
     63      47.7773      0.00000
     64      48.5145      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4061      2.00000
      2       0.0087      2.00000
      3       5.4583      2.00000
      4       5.7708      2.00000
      5       7.1129      1.99959
      6       7.5154      1.97738
      7       8.9871      0.00007
      8       9.2077      0.00001
      9      10.0293      0.00000
     10      10.5195      0.00000
     11      12.3630      0.00000
     12      14.4556      0.00000
     13      14.4926      0.00000
     14      15.0892      0.00000
     15      16.1805      0.00000
     16      16.4884      0.00000
     17      17.5976      0.00000
     18      18.4029      0.00000
     19      19.8183      0.00000
     20      20.3442      0.00000
     21      20.3733      0.00000
     22      21.3704      0.00000
     23      24.2810      0.00000
     24      24.9246      0.00000
     25      25.6265      0.00000
     26      25.9739      0.00000
     27      26.9546      0.00000
     28      27.3453      0.00000
     29      27.5075      0.00000
     30      28.1280      0.00000
     31      29.0830      0.00000
     32      29.1142      0.00000
     33      30.8829      0.00000
     34      31.0667      0.00000
     35      31.7852      0.00000
     36      33.4546      0.00000
     37      34.0095      0.00000
     38      34.3632      0.00000
     39      34.4247      0.00000
     40      36.0761      0.00000
     41      36.2943      0.00000
     42      37.5768      0.00000
     43      37.9050      0.00000
     44      37.9321      0.00000
     45      38.1671      0.00000
     46      38.7639      0.00000
     47      40.4058      0.00000
     48      41.2572      0.00000
     49      41.3741      0.00000
     50      41.5358      0.00000
     51      41.6340      0.00000
     52      42.5651      0.00000
     53      42.7895      0.00000
     54      43.6015      0.00000
     55      43.9167      0.00000
     56      44.0531      0.00000
     57      44.4309      0.00000
     58      45.6995      0.00000
     59      46.0378      0.00000
     60      46.9132      0.00000
     61      47.6998      0.00000
     62      48.1508      0.00000
     63      48.6982      0.00000
     64      49.1050      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9197      2.00000
      2       2.4382      2.00000
      3       2.4993      2.00000
      4       5.1023      2.00000
      5       6.7040      1.99999
      6       8.7395      0.00084
      7       9.2961      0.00000
      8       9.9306      0.00000
      9      11.2240      0.00000
     10      11.3407      0.00000
     11      12.1376      0.00000
     12      12.8762      0.00000
     13      14.1390      0.00000
     14      14.6735      0.00000
     15      16.0194      0.00000
     16      16.3280      0.00000
     17      17.3577      0.00000
     18      17.9492      0.00000
     19      20.6522      0.00000
     20      21.5673      0.00000
     21      22.3420      0.00000
     22      22.3868      0.00000
     23      23.2805      0.00000
     24      23.8676      0.00000
     25      24.0022      0.00000
     26      24.3381      0.00000
     27      26.1847      0.00000
     28      27.2664      0.00000
     29      27.3389      0.00000
     30      29.1226      0.00000
     31      29.4592      0.00000
     32      30.4609      0.00000
     33      31.4622      0.00000
     34      31.5294      0.00000
     35      31.8423      0.00000
     36      32.6405      0.00000
     37      32.9746      0.00000
     38      33.3799      0.00000
     39      35.5188      0.00000
     40      35.9917      0.00000
     41      36.1088      0.00000
     42      36.1340      0.00000
     43      38.2719      0.00000
     44      38.5913      0.00000
     45      39.2578      0.00000
     46      39.7548      0.00000
     47      39.8975      0.00000
     48      40.2887      0.00000
     49      40.5443      0.00000
     50      41.5002      0.00000
     51      42.5429      0.00000
     52      42.6914      0.00000
     53      43.0544      0.00000
     54      44.5704      0.00000
     55      45.1956      0.00000
     56      45.5387      0.00000
     57      45.6655      0.00000
     58      45.7988      0.00000
     59      46.0869      0.00000
     60      47.0800      0.00000
     61      47.3498      0.00000
     62      48.0200      0.00000
     63      48.3634      0.00000
     64      48.9848      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9092      2.00000
      2       0.5007      2.00000
      3       3.4763      2.00000
      4       4.8430      2.00000
      5       5.9339      2.00000
      6       8.0201      0.71955
      7       9.7918      0.00000
      8      10.1356      0.00000
      9      10.3664      0.00000
     10      12.2065      0.00000
     11      12.2328      0.00000
     12      13.4924      0.00000
     13      13.8685      0.00000
     14      14.4331      0.00000
     15      15.0372      0.00000
     16      18.7492      0.00000
     17      18.7907      0.00000
     18      19.3659      0.00000
     19      20.4729      0.00000
     20      20.7567      0.00000
     21      22.4550      0.00000
     22      22.7572      0.00000
     23      23.1209      0.00000
     24      24.3916      0.00000
     25      25.5147      0.00000
     26      25.6548      0.00000
     27      25.8210      0.00000
     28      26.3363      0.00000
     29      26.6045      0.00000
     30      27.7884      0.00000
     31      29.1351      0.00000
     32      29.9097      0.00000
     33      30.1778      0.00000
     34      30.3264      0.00000
     35      31.2726      0.00000
     36      31.5335      0.00000
     37      32.0334      0.00000
     38      33.0751      0.00000
     39      34.4788      0.00000
     40      34.5169      0.00000
     41      35.0490      0.00000
     42      36.0497      0.00000
     43      37.9224      0.00000
     44      38.1134      0.00000
     45      38.5568      0.00000
     46      40.7849      0.00000
     47      40.9267      0.00000
     48      40.9419      0.00000
     49      41.3423      0.00000
     50      41.6516      0.00000
     51      42.5719      0.00000
     52      42.6367      0.00000
     53      43.0927      0.00000
     54      43.3866      0.00000
     55      44.1228      0.00000
     56      45.0990      0.00000
     57      46.6538      0.00000
     58      46.6749      0.00000
     59      46.8683      0.00000
     60      48.0256      0.00000
     61      48.0858      0.00000
     62      49.2112      0.00000
     63      49.3768      0.00000
     64      49.6483      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0794      2.00000
      2       1.4797      2.00000
      3       1.5487      2.00000
      4       2.9349      2.00000
      5       6.8758      1.99996
      6       8.2818      0.07879
      7       8.9583      0.00009
      8      10.3565      0.00000
      9      10.7407      0.00000
     10      11.3176      0.00000
     11      12.1224      0.00000
     12      12.6884      0.00000
     13      15.7907      0.00000
     14      15.8889      0.00000
     15      16.4141      0.00000
     16      18.3012      0.00000
     17      18.9372      0.00000
     18      20.9204      0.00000
     19      21.2215      0.00000
     20      21.3981      0.00000
     21      21.8176      0.00000
     22      22.2893      0.00000
     23      22.4389      0.00000
     24      24.9435      0.00000
     25      25.5988      0.00000
     26      25.7008      0.00000
     27      26.0263      0.00000
     28      26.3551      0.00000
     29      27.2045      0.00000
     30      28.3328      0.00000
     31      28.3510      0.00000
     32      28.6485      0.00000
     33      28.6723      0.00000
     34      29.4089      0.00000
     35      30.3619      0.00000
     36      30.4904      0.00000
     37      31.1000      0.00000
     38      32.0524      0.00000
     39      32.9820      0.00000
     40      33.0939      0.00000
     41      36.1157      0.00000
     42      36.1721      0.00000
     43      36.6717      0.00000
     44      36.8458      0.00000
     45      39.5600      0.00000
     46      39.5788      0.00000
     47      39.7492      0.00000
     48      39.8184      0.00000
     49      41.9188      0.00000
     50      43.4245      0.00000
     51      43.6019      0.00000
     52      43.7845      0.00000
     53      44.6917      0.00000
     54      44.8313      0.00000
     55      46.1796      0.00000
     56      46.1873      0.00000
     57      46.4724      0.00000
     58      46.7843      0.00000
     59      46.9590      0.00000
     60      48.0653      0.00000
     61      49.4671      0.00000
     62      49.5529      0.00000
     63      49.6597      0.00000
     64      50.6554      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.3836      2.00000
      2       2.8044      2.00000
      3       2.8152      2.00000
      4       3.0166      2.00000
      5       7.0862      1.99969
      6       7.0965      1.99965
      7       7.7258      1.82855
      8      11.7552      0.00000
      9      11.9241      0.00000
     10      11.9378      0.00000
     11      11.9698      0.00000
     12      14.2497      0.00000
     13      15.0949      0.00000
     14      15.1149      0.00000
     15      16.1056      0.00000
     16      16.8434      0.00000
     17      16.8644      0.00000
     18      18.1493      0.00000
     19      18.9104      0.00000
     20      22.1532      0.00000
     21      22.4332      0.00000
     22      22.8110      0.00000
     23      24.3798      0.00000
     24      24.4087      0.00000
     25      25.2967      0.00000
     26      26.1817      0.00000
     27      26.3945      0.00000
     28      26.5218      0.00000
     29      27.0336      0.00000
     30      27.0442      0.00000
     31      27.4435      0.00000
     32      29.2907      0.00000
     33      29.9019      0.00000
     34      29.9232      0.00000
     35      32.7334      0.00000
     36      32.7353      0.00000
     37      33.0014      0.00000
     38      33.0711      0.00000
     39      33.1024      0.00000
     40      33.5348      0.00000
     41      33.5715      0.00000
     42      38.8309      0.00000
     43      38.8340      0.00000
     44      39.6917      0.00000
     45      40.1557      0.00000
     46      40.2515      0.00000
     47      40.5371      0.00000
     48      40.6865      0.00000
     49      40.6887      0.00000
     50      40.7136      0.00000
     51      42.7640      0.00000
     52      42.7648      0.00000
     53      42.8218      0.00000
     54      44.9033      0.00000
     55      44.9178      0.00000
     56      45.7598      0.00000
     57      46.5567      0.00000
     58      46.5787      0.00000
     59      46.7684      0.00000
     60      47.2329      0.00000
     61      47.8798      0.00000
     62      47.9097      0.00000
     63      48.3060      0.00000
     64      49.3069      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.3523      2.00000
      2       0.9059      2.00000
      3       3.6645      2.00000
      4       4.0021      2.00000
      5       5.2448      2.00000
      6       5.7681      2.00000
      7       7.9327      1.14768
      8       9.9792      0.00000
      9      12.6755      0.00000
     10      12.9285      0.00000
     11      13.3538      0.00000
     12      13.9579      0.00000
     13      15.5663      0.00000
     14      16.0257      0.00000
     15      16.9669      0.00000
     16      17.8346      0.00000
     17      18.7058      0.00000
     18      18.8785      0.00000
     19      18.9618      0.00000
     20      19.9833      0.00000
     21      23.1902      0.00000
     22      23.3503      0.00000
     23      23.5885      0.00000
     24      24.3196      0.00000
     25      25.0959      0.00000
     26      25.3767      0.00000
     27      25.4521      0.00000
     28      27.1024      0.00000
     29      27.4622      0.00000
     30      28.0144      0.00000
     31      28.1687      0.00000
     32      28.5338      0.00000
     33      29.0471      0.00000
     34      29.5425      0.00000
     35      30.2919      0.00000
     36      30.8828      0.00000
     37      31.0229      0.00000
     38      31.6011      0.00000
     39      31.8966      0.00000
     40      32.6248      0.00000
     41      35.9342      0.00000
     42      37.9079      0.00000
     43      38.7744      0.00000
     44      38.9457      0.00000
     45      39.6761      0.00000
     46      39.9258      0.00000
     47      40.9162      0.00000
     48      41.2082      0.00000
     49      41.9207      0.00000
     50      43.1799      0.00000
     51      43.3287      0.00000
     52      43.4409      0.00000
     53      43.6322      0.00000
     54      44.1050      0.00000
     55      44.6163      0.00000
     56      45.6214      0.00000
     57      46.4472      0.00000
     58      46.4546      0.00000
     59      47.3743      0.00000
     60      47.3974      0.00000
     61      47.4528      0.00000
     62      48.5124      0.00000
     63      49.2690      0.00000
     64      49.9544      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.6323      2.00000
      2       1.8827      2.00000
      3       2.0945      2.00000
      4       3.3347      2.00000
      5       4.6266      2.00000
      6       6.0547      2.00000
      7       6.7040      1.99999
      8       8.1175      0.35011
      9      13.9360      0.00000
     10      14.2131      0.00000
     11      15.2442      0.00000
     12      15.5303      0.00000
     13      16.2747      0.00000
     14      16.5042      0.00000
     15      16.8792      0.00000
     16      18.8099      0.00000
     17      19.2598      0.00000
     18      19.6709      0.00000
     19      20.2261      0.00000
     20      20.4299      0.00000
     21      20.9768      0.00000
     22      21.5156      0.00000
     23      21.7522      0.00000
     24      23.4497      0.00000
     25      23.5442      0.00000
     26      26.2212      0.00000
     27      26.3617      0.00000
     28      26.4550      0.00000
     29      26.9585      0.00000
     30      27.6843      0.00000
     31      28.3849      0.00000
     32      28.6668      0.00000
     33      28.9653      0.00000
     34      29.4430      0.00000
     35      29.5780      0.00000
     36      30.0557      0.00000
     37      30.8289      0.00000
     38      30.9245      0.00000
     39      31.9082      0.00000
     40      32.0580      0.00000
     41      36.8514      0.00000
     42      37.3129      0.00000
     43      37.3560      0.00000
     44      37.8581      0.00000
     45      39.8508      0.00000
     46      40.0914      0.00000
     47      40.4575      0.00000
     48      41.0441      0.00000
     49      41.8893      0.00000
     50      42.6487      0.00000
     51      42.8573      0.00000
     52      44.3620      0.00000
     53      45.0912      0.00000
     54      45.1072      0.00000
     55      45.7887      0.00000
     56      46.2307      0.00000
     57      46.3799      0.00000
     58      47.0313      0.00000
     59      48.4399      0.00000
     60      48.9287      0.00000
     61      49.0671      0.00000
     62      49.8376      0.00000
     63      50.0770      0.00000
     64      50.1412      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.6695      2.00000
      2       2.7662      2.00000
      3       2.7698      2.00000
      4       3.1100      2.00000
      5       4.2125      2.00000
      6       4.2161      2.00000
      7       4.7480      2.00000
      8       6.1636      2.00000
      9      16.9572      0.00000
     10      17.1560      0.00000
     11      17.4275      0.00000
     12      17.4533      0.00000
     13      17.8179      0.00000
     14      17.8231      0.00000
     15      18.2684      0.00000
     16      18.8008      0.00000
     17      18.8791      0.00000
     18      19.6057      0.00000
     19      19.6254      0.00000
     20      19.7133      0.00000
     21      20.2500      0.00000
     22      21.0318      0.00000
     23      21.7680      0.00000
     24      21.7831      0.00000
     25      22.3725      0.00000
     26      23.9070      0.00000
     27      24.1757      0.00000
     28      24.8930      0.00000
     29      24.9093      0.00000
     30      25.1966      0.00000
     31      25.6622      0.00000
     32      25.6922      0.00000
     33      30.9517      0.00000
     34      31.1908      0.00000
     35      31.2149      0.00000
     36      32.1912      0.00000
     37      32.1915      0.00000
     38      32.4551      0.00000
     39      32.5157      0.00000
     40      32.5306      0.00000
     41      37.3849      0.00000
     42      37.3864      0.00000
     43      38.3906      0.00000
     44      38.4375      0.00000
     45      38.7859      0.00000
     46      39.6741      0.00000
     47      39.6940      0.00000
     48      39.9045      0.00000
     49      40.7278      0.00000
     50      40.7281      0.00000
     51      41.3804      0.00000
     52      41.7176      0.00000
     53      46.4754      0.00000
     54      46.4806      0.00000
     55      47.3325      0.00000
     56      47.5900      0.00000
     57      49.0745      0.00000
     58      49.2679      0.00000
     59      49.3820      0.00000
     60      49.4413      0.00000
     61      49.6253      0.00000
     62      49.7293      0.00000
     63      49.7339      0.00000
     64      50.5024      0.00000

 k-point    11 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4684      2.00000
      2       0.0946      2.00000
      3       5.7226      2.00000
      4       6.0006      2.00000
      5       6.7589      1.99999
      6       7.2331      1.99864
      7       8.6107      0.00306
      8       8.8618      0.00025
      9      10.5051      0.00000
     10      10.9978      0.00000
     11      12.9688      0.00000
     12      13.6371      0.00000
     13      14.3079      0.00000
     14      15.0073      0.00000
     15      16.2378      0.00000
     16      16.2472      0.00000
     17      17.9087      0.00000
     18      18.6624      0.00000
     19      19.3006      0.00000
     20      21.1100      0.00000
     21      21.1666      0.00000
     22      21.8779      0.00000
     23      23.4338      0.00000
     24      23.6999      0.00000
     25      24.8759      0.00000
     26      25.5221      0.00000
     27      27.4667      0.00000
     28      28.2352      0.00000
     29      28.3354      0.00000
     30      28.5164      0.00000
     31      29.1425      0.00000
     32      29.2792      0.00000
     33      30.1300      0.00000
     34      31.6458      0.00000
     35      32.0955      0.00000
     36      32.7004      0.00000
     37      32.9692      0.00000
     38      34.0700      0.00000
     39      34.4625      0.00000
     40      35.4134      0.00000
     41      36.3212      0.00000
     42      36.9443      0.00000
     43      37.7394      0.00000
     44      38.0021      0.00000
     45      38.6428      0.00000
     46      40.0014      0.00000
     47      40.5149      0.00000
     48      41.1432      0.00000
     49      41.3226      0.00000
     50      41.4017      0.00000
     51      42.4131      0.00000
     52      42.4308      0.00000
     53      42.7679      0.00000
     54      43.5566      0.00000
     55      43.8948      0.00000
     56      44.3949      0.00000
     57      45.4801      0.00000
     58      45.6779      0.00000
     59      45.9479      0.00000
     60      47.1783      0.00000
     61      47.5370      0.00000
     62      48.1566      0.00000
     63      48.4908      0.00000
     64      48.6346      0.00000

 k-point    12 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4580      2.00000
      2       2.0607      2.00000
      3       4.7908      2.00000
      4       4.9733      2.00000
      5       7.7704      1.74446
      6       7.9497      1.06352
      7       8.5298      0.00685
      8       9.1296      0.00002
      9      10.6577      0.00000
     10      11.9347      0.00000
     11      12.2776      0.00000
     12      12.8742      0.00000
     13      14.1655      0.00000
     14      15.3160      0.00000
     15      15.3349      0.00000
     16      17.5780      0.00000
     17      17.9076      0.00000
     18      18.1630      0.00000
     19      18.5516      0.00000
     20      19.7164      0.00000
     21      20.3641      0.00000
     22      20.9276      0.00000
     23      22.2473      0.00000
     24      23.1595      0.00000
     25      25.0385      0.00000
     26      25.5221      0.00000
     27      27.2272      0.00000
     28      28.3903      0.00000
     29      28.7175      0.00000
     30      29.5504      0.00000
     31      30.0513      0.00000
     32      30.3145      0.00000
     33      31.7068      0.00000
     34      32.4392      0.00000
     35      32.6235      0.00000
     36      34.0224      0.00000
     37      34.2121      0.00000
     38      34.3190      0.00000
     39      34.3668      0.00000
     40      34.6197      0.00000
     41      36.0727      0.00000
     42      37.4701      0.00000
     43      37.9951      0.00000
     44      38.2759      0.00000
     45      40.3121      0.00000
     46      41.3830      0.00000
     47      41.4245      0.00000
     48      41.8718      0.00000
     49      42.0167      0.00000
     50      42.0557      0.00000
     51      42.1714      0.00000
     52      42.9766      0.00000
     53      43.0800      0.00000
     54      43.5631      0.00000
     55      43.8653      0.00000
     56      44.0124      0.00000
     57      44.6535      0.00000
     58      44.6749      0.00000
     59      45.1803      0.00000
     60      45.4512      0.00000
     61      45.9832      0.00000
     62      46.3255      0.00000
     63      48.2474      0.00000
     64      49.0414      0.00000

 k-point    13 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9491      2.00000
      2       4.3283      2.00000
      3       4.3893      2.00000
      4       4.4063      2.00000
      5       7.4365      1.98966
      6       7.4631      1.98653
      7       7.4973      1.98109
      8      10.6786      0.00000
      9      11.3575      0.00000
     10      11.3738      0.00000
     11      13.7668      0.00000
     12      13.7903      0.00000
     13      14.6914      0.00000
     14      14.8689      0.00000
     15      14.8876      0.00000
     16      14.9725      0.00000
     17      17.3964      0.00000
     18      17.9495      0.00000
     19      18.2139      0.00000
     20      18.2388      0.00000
     21      19.7894      0.00000
     22      20.9071      0.00000
     23      22.2589      0.00000
     24      23.1259      0.00000
     25      23.8155      0.00000
     26      26.0156      0.00000
     27      26.5522      0.00000
     28      26.6538      0.00000
     29      29.7871      0.00000
     30      31.7209      0.00000
     31      31.7454      0.00000
     32      32.4562      0.00000
     33      33.4212      0.00000
     34      33.9326      0.00000
     35      33.9445      0.00000
     36      33.9698      0.00000
     37      34.0878      0.00000
     38      34.1875      0.00000
     39      34.3384      0.00000
     40      34.8614      0.00000
     41      34.8776      0.00000
     42      39.0685      0.00000
     43      39.0706      0.00000
     44      39.6357      0.00000
     45      41.3052      0.00000
     46      41.3176      0.00000
     47      41.3339      0.00000
     48      41.6882      0.00000
     49      41.8777      0.00000
     50      41.8861      0.00000
     51      41.9656      0.00000
     52      42.7239      0.00000
     53      42.9056      0.00000
     54      42.9297      0.00000
     55      43.7053      0.00000
     56      43.7134      0.00000
     57      43.8420      0.00000
     58      44.8706      0.00000
     59      44.9099      0.00000
     60      45.3590      0.00000
     61      47.4351      0.00000
     62      47.4633      0.00000
     63      47.7612      0.00000
     64      48.0471      0.00000

 k-point    14 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4340      2.00000
      2       2.0017      2.00000
      3       4.7457      2.00000
      4       4.7627      2.00000
      5       7.9930      0.84830
      6       8.0164      0.73680
      7       9.0599      0.00003
      8       9.0732      0.00003
      9      10.6923      0.00000
     10      12.2819      0.00000
     11      12.3086      0.00000
     12      12.3416      0.00000
     13      13.3345      0.00000
     14      15.1007      0.00000
     15      16.4383      0.00000
     16      17.2136      0.00000
     17      17.5870      0.00000
     18      17.6018      0.00000
     19      19.0014      0.00000
     20      19.3787      0.00000
     21      21.0419      0.00000
     22      21.0665      0.00000
     23      22.4288      0.00000
     24      22.9219      0.00000
     25      24.9519      0.00000
     26      25.1195      0.00000
     27      26.9447      0.00000
     28      29.1567      0.00000
     29      29.3400      0.00000
     30      29.3505      0.00000
     31      30.0880      0.00000
     32      30.4836      0.00000
     33      31.5298      0.00000
     34      31.5411      0.00000
     35      32.6852      0.00000
     36      33.9031      0.00000
     37      34.2513      0.00000
     38      34.2786      0.00000
     39      34.5968      0.00000
     40      35.2507      0.00000
     41      37.3660      0.00000
     42      37.6038      0.00000
     43      38.6527      0.00000
     44      38.6606      0.00000
     45      40.4325      0.00000
     46      40.4879      0.00000
     47      40.5111      0.00000
     48      40.5922      0.00000
     49      41.8272      0.00000
     50      41.8559      0.00000
     51      42.0131      0.00000
     52      42.3412      0.00000
     53      42.9205      0.00000
     54      42.9345      0.00000
     55      44.1101      0.00000
     56      44.3982      0.00000
     57      44.4389      0.00000
     58      44.4973      0.00000
     59      45.4750      0.00000
     60      45.9487      0.00000
     61      45.9584      0.00000
     62      46.7766      0.00000
     63      48.0358      0.00000
     64      48.0713      0.00000

 k-point    15 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9713      2.00000
      2       0.5862      2.00000
      3       3.4189      2.00000
      4       4.9093      2.00000
      5       6.5377      2.00000
      6       7.2304      1.99868
      7       9.1051      0.00002
      8      10.7155      0.00000
      9      11.2088      0.00000
     10      11.4171      0.00000
     11      12.2762      0.00000
     12      13.1768      0.00000
     13      13.5560      0.00000
     14      14.8744      0.00000
     15      15.3459      0.00000
     16      18.9856      0.00000
     17      19.1696      0.00000
     18      19.1778      0.00000
     19      19.9272      0.00000
     20      21.8779      0.00000
     21      22.3082      0.00000
     22      23.0703      0.00000
     23      23.4929      0.00000
     24      24.2367      0.00000
     25      24.4936      0.00000
     26      24.5336      0.00000
     27      25.6202      0.00000
     28      26.5519      0.00000
     29      27.0014      0.00000
     30      28.2698      0.00000
     31      28.8807      0.00000
     32      29.3102      0.00000
     33      30.3829      0.00000
     34      31.1957      0.00000
     35      31.2444      0.00000
     36      31.2730      0.00000
     37      32.1280      0.00000
     38      32.6088      0.00000
     39      34.2269      0.00000
     40      34.3128      0.00000
     41      34.7469      0.00000
     42      37.1687      0.00000
     43      37.6806      0.00000
     44      38.0365      0.00000
     45      38.6505      0.00000
     46      40.0571      0.00000
     47      40.1004      0.00000
     48      40.4975      0.00000
     49      42.2129      0.00000
     50      42.2247      0.00000
     51      42.3409      0.00000
     52      43.7512      0.00000
     53      43.7704      0.00000
     54      43.9827      0.00000
     55      44.1898      0.00000
     56      44.9830      0.00000
     57      46.0085      0.00000
     58      47.5963      0.00000
     59      47.7749      0.00000
     60      47.9481      0.00000
     61      48.4893      0.00000
     62      48.5257      0.00000
     63      49.2663      0.00000
     64      49.4533      0.00000

 k-point    16 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9573      2.00000
      2       2.4637      2.00000
      3       2.5448      2.00000
      4       5.4243      2.00000
      5       6.8668      1.99997
      6       8.2938      0.07020
      7       8.9818      0.00007
      8       9.6770      0.00000
      9      11.0755      0.00000
     10      11.1375      0.00000
     11      12.5375      0.00000
     12      13.1373      0.00000
     13      13.3506      0.00000
     14      14.6443      0.00000
     15      16.2809      0.00000
     16      17.1900      0.00000
     17      18.2130      0.00000
     18      18.6159      0.00000
     19      20.7680      0.00000
     20      21.0293      0.00000
     21      21.2165      0.00000
     22      22.1921      0.00000
     23      23.3498      0.00000
     24      23.6932      0.00000
     25      24.1705      0.00000
     26      24.3630      0.00000
     27      26.3134      0.00000
     28      27.3126      0.00000
     29      27.5223      0.00000
     30      28.2139      0.00000
     31      29.8396      0.00000
     32      30.7400      0.00000
     33      31.3851      0.00000
     34      31.7717      0.00000
     35      31.9323      0.00000
     36      32.1508      0.00000
     37      33.6113      0.00000
     38      34.0237      0.00000
     39      34.0729      0.00000
     40      34.9134      0.00000
     41      35.1591      0.00000
     42      35.3490      0.00000
     43      37.7561      0.00000
     44      39.3077      0.00000
     45      39.6995      0.00000
     46      39.9606      0.00000
     47      40.0654      0.00000
     48      40.6592      0.00000
     49      41.1734      0.00000
     50      42.9600      0.00000
     51      43.5529      0.00000
     52      44.0254      0.00000
     53      44.1373      0.00000
     54      44.3233      0.00000
     55      44.7628      0.00000
     56      44.8125      0.00000
     57      45.3219      0.00000
     58      45.5577      0.00000
     59      46.4326      0.00000
     60      46.6301      0.00000
     61      47.7093      0.00000
     62      48.2759      0.00000
     63      48.8966      0.00000
     64      48.9966      0.00000

 k-point    17 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4467      2.00000
      2       1.9897      2.00000
      3       4.8594      2.00000
      4       4.8762      2.00000
      5       7.9005      1.30035
      6       7.9264      1.17848
      7       9.1204      0.00002
      8       9.1362      0.00002
      9      10.6995      0.00000
     10      11.1449      0.00000
     11      12.1587      0.00000
     12      12.1852      0.00000
     13      15.1157      0.00000
     14      15.2367      0.00000
     15      15.4498      0.00000
     16      17.6759      0.00000
     17      17.6907      0.00000
     18      18.3897      0.00000
     19      18.9188      0.00000
     20      19.4436      0.00000
     21      20.9244      0.00000
     22      20.9491      0.00000
     23      21.5171      0.00000
     24      22.7973      0.00000
     25      24.1391      0.00000
     26      26.1869      0.00000
     27      27.4357      0.00000
     28      28.8193      0.00000
     29      29.3433      0.00000
     30      29.3506      0.00000
     31      30.4298      0.00000
     32      30.6962      0.00000
     33      31.3158      0.00000
     34      31.3252      0.00000
     35      32.7075      0.00000
     36      34.0961      0.00000
     37      34.1684      0.00000
     38      34.1946      0.00000
     39      34.4755      0.00000
     40      34.6756      0.00000
     41      36.5293      0.00000
     42      37.5344      0.00000
     43      37.6009      0.00000
     44      37.6104      0.00000
     45      41.1386      0.00000
     46      41.1844      0.00000
     47      41.1950      0.00000
     48      41.4663      0.00000
     49      42.3085      0.00000
     50      42.4629      0.00000
     51      42.4716      0.00000
     52      42.4992      0.00000
     53      43.4051      0.00000
     54      43.4460      0.00000
     55      43.5942      0.00000
     56      44.0483      0.00000
     57      44.8470      0.00000
     58      45.3183      0.00000
     59      45.3316      0.00000
     60      45.6481      0.00000
     61      45.6794      0.00000
     62      46.7921      0.00000
     63      48.7487      0.00000
     64      48.7924      0.00000

 k-point    18 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4347      2.00000
      2       0.0506      2.00000
      3       5.6872      2.00000
      4       5.7040      2.00000
      5       7.0776      1.99971
      6       7.0935      1.99966
      7       9.0273      0.00005
      8       9.0512      0.00004
      9      10.5344      0.00000
     10      10.5590      0.00000
     11      13.1885      0.00000
     12      14.1982      0.00000
     13      14.4611      0.00000
     14      14.6103      0.00000
     15      15.4941      0.00000
     16      16.0254      0.00000
     17      17.3603      0.00000
     18      18.4780      0.00000
     19      20.2115      0.00000
     20      21.1799      0.00000
     21      21.1942      0.00000
     22      21.3681      0.00000
     23      24.1540      0.00000
     24      24.1708      0.00000
     25      25.3731      0.00000
     26      25.3816      0.00000
     27      27.2470      0.00000
     28      28.1623      0.00000
     29      28.2364      0.00000
     30      28.2547      0.00000
     31      28.7588      0.00000
     32      28.7697      0.00000
     33      30.7867      0.00000
     34      31.5123      0.00000
     35      31.6798      0.00000
     36      32.5294      0.00000
     37      34.0352      0.00000
     38      34.3807      0.00000
     39      34.3917      0.00000
     40      35.7083      0.00000
     41      36.3309      0.00000
     42      37.4367      0.00000
     43      37.6286      0.00000
     44      38.4484      0.00000
     45      38.4551      0.00000
     46      40.2669      0.00000
     47      40.2919      0.00000
     48      40.7840      0.00000
     49      40.8194      0.00000
     50      41.1693      0.00000
     51      41.1931      0.00000
     52      42.3611      0.00000
     53      42.5135      0.00000
     54      42.5165      0.00000
     55      43.3375      0.00000
     56      43.3680      0.00000
     57      44.7874      0.00000
     58      46.8375      0.00000
     59      46.8486      0.00000
     60      47.0240      0.00000
     61      48.4813      0.00000
     62      48.5017      0.00000
     63      49.2109      0.00000
     64      49.2311      0.00000

 k-point    19 :       0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9240      2.00000
      2       0.5559      2.00000
      3       3.4031      2.00000
      4       4.8357      2.00000
      5       6.0479      2.00000
      6       7.4536      1.98774
      7       9.6640      0.00000
      8      10.9015      0.00000
      9      11.0289      0.00000
     10      12.2988      0.00000
     11      12.3205      0.00000
     12      12.9517      0.00000
     13      13.6236      0.00000
     14      14.3007      0.00000
     15      14.9344      0.00000
     16      18.2475      0.00000
     17      18.8576      0.00000
     18      19.1968      0.00000
     19      19.5349      0.00000
     20      21.4895      0.00000
     21      23.0867      0.00000
     22      23.0951      0.00000
     23      23.9327      0.00000
     24      24.4493      0.00000
     25      24.9656      0.00000
     26      25.3752      0.00000
     27      25.5699      0.00000
     28      26.3641      0.00000
     29      27.0192      0.00000
     30      28.2448      0.00000
     31      28.4729      0.00000
     32      29.6206      0.00000
     33      30.4610      0.00000
     34      30.5423      0.00000
     35      31.4122      0.00000
     36      31.5575      0.00000
     37      32.1387      0.00000
     38      32.3123      0.00000
     39      34.1575      0.00000
     40      35.0416      0.00000
     41      35.3726      0.00000
     42      36.7354      0.00000
     43      37.7294      0.00000
     44      37.8775      0.00000
     45      38.3629      0.00000
     46      40.0674      0.00000
     47      40.2638      0.00000
     48      40.9703      0.00000
     49      41.1970      0.00000
     50      41.8671      0.00000
     51      42.0975      0.00000
     52      42.5988      0.00000
     53      42.6938      0.00000
     54      43.8923      0.00000
     55      44.1471      0.00000
     56      45.0258      0.00000
     57      46.5763      0.00000
     58      46.8413      0.00000
     59      47.0245      0.00000
     60      48.7040      0.00000
     61      49.0665      0.00000
     62      49.2475      0.00000
     63      49.4939      0.00000
     64      49.9592      0.00000

 k-point    20 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0179      2.00000
      2       1.4883      2.00000
      3       1.5641      2.00000
      4       3.0164      2.00000
      5       7.4605      1.98687
      6       8.1696      0.22376
      7       8.8601      0.00025
      8       9.5704      0.00000
      9      10.0489      0.00000
     10      11.4318      0.00000
     11      12.2528      0.00000
     12      13.6258      0.00000
     13      15.7088      0.00000
     14      15.7469      0.00000
     15      16.3650      0.00000
     16      18.2265      0.00000
     17      19.0105      0.00000
     18      21.0292      0.00000
     19      21.4718      0.00000
     20      21.6048      0.00000
     21      22.6647      0.00000
     22      22.9453      0.00000
     23      23.1171      0.00000
     24      24.5619      0.00000
     25      24.7742      0.00000
     26      24.9366      0.00000
     27      24.9974      0.00000
     28      25.9732      0.00000
     29      27.3703      0.00000
     30      27.6217      0.00000
     31      28.0756      0.00000
     32      28.3880      0.00000
     33      28.4803      0.00000
     34      29.8422      0.00000
     35      31.0149      0.00000
     36      31.2482      0.00000
     37      31.8849      0.00000
     38      31.9909      0.00000
     39      32.1192      0.00000
     40      32.8253      0.00000
     41      35.4929      0.00000
     42      36.5498      0.00000
     43      36.5759      0.00000
     44      37.2718      0.00000
     45      39.6218      0.00000
     46      39.6442      0.00000
     47      40.4038      0.00000
     48      40.7458      0.00000
     49      41.4964      0.00000
     50      42.6665      0.00000
     51      43.6461      0.00000
     52      44.2453      0.00000
     53      45.0371      0.00000
     54      45.4531      0.00000
     55      45.9663      0.00000
     56      46.2551      0.00000
     57      46.2837      0.00000
     58      46.8772      0.00000
     59      47.4629      0.00000
     60      48.8240      0.00000
     61      48.9396      0.00000
     62      48.9723      0.00000
     63      49.1319      0.00000
     64      50.2509      0.00000

 k-point    21 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -0.9613      2.00000
      2       0.5192      2.00000
      3       3.5067      2.00000
      4       4.9213      2.00000
      5       6.4363      2.00000
      6       7.8220      1.60592
      7       9.2235      0.00001
      8       9.9157      0.00000
      9      10.5701      0.00000
     10      11.3062      0.00000
     11      12.1793      0.00000
     12      13.4656      0.00000
     13      14.0761      0.00000
     14      14.9718      0.00000
     15      15.5008      0.00000
     16      18.8324      0.00000
     17      19.2825      0.00000
     18      19.5085      0.00000
     19      20.7598      0.00000
     20      21.5324      0.00000
     21      21.7821      0.00000
     22      22.5102      0.00000
     23      23.1010      0.00000
     24      24.5802      0.00000
     25      24.6499      0.00000
     26      25.5710      0.00000
     27      25.7944      0.00000
     28      25.8286      0.00000
     29      26.8236      0.00000
     30      27.9646      0.00000
     31      29.1272      0.00000
     32      29.2606      0.00000
     33      29.8685      0.00000
     34      30.9657      0.00000
     35      31.2113      0.00000
     36      31.9946      0.00000
     37      32.2770      0.00000
     38      32.6211      0.00000
     39      33.5406      0.00000
     40      34.1209      0.00000
     41      34.5057      0.00000
     42      36.8922      0.00000
     43      37.2903      0.00000
     44      38.5154      0.00000
     45      38.9352      0.00000
     46      40.0868      0.00000
     47      40.8720      0.00000
     48      41.4407      0.00000
     49      41.9172      0.00000
     50      42.4014      0.00000
     51      42.5659      0.00000
     52      42.9517      0.00000
     53      43.8509      0.00000
     54      44.8076      0.00000
     55      44.8532      0.00000
     56      45.1948      0.00000
     57      45.6324      0.00000
     58      46.9830      0.00000
     59      47.0899      0.00000
     60      47.4015      0.00000
     61      47.7302      0.00000
     62      48.7969      0.00000
     63      49.8757      0.00000
     64      50.0775      0.00000

 k-point    22 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4472      2.00000
      2       0.0383      2.00000
      3       5.7816      2.00000
      4       5.7976      2.00000
      5       7.2574      1.99827
      6       7.2730      1.99798
      7       8.8147      0.00040
      8       8.8379      0.00032
      9      10.4314      0.00000
     10      10.4548      0.00000
     11      12.0603      0.00000
     12      13.4328      0.00000
     13      14.3728      0.00000
     14      15.9648      0.00000
     15      16.4085      0.00000
     16      17.2370      0.00000
     17      17.6792      0.00000
     18      18.5325      0.00000
     19      19.2326      0.00000
     20      20.3859      0.00000
     21      21.2784      0.00000
     22      21.2926      0.00000
     23      24.0450      0.00000
     24      24.0628      0.00000
     25      25.4450      0.00000
     26      25.4539      0.00000
     27      27.2053      0.00000
     28      27.6405      0.00000
     29      28.0906      0.00000
     30      28.1090      0.00000
     31      29.0219      0.00000
     32      29.8101      0.00000
     33      30.3560      0.00000
     34      31.0928      0.00000
     35      32.3589      0.00000
     36      33.2770      0.00000
     37      33.2977      0.00000
     38      34.1660      0.00000
     39      34.1815      0.00000
     40      35.9794      0.00000
     41      36.3552      0.00000
     42      36.8419      0.00000
     43      36.8498      0.00000
     44      37.3715      0.00000
     45      38.3136      0.00000
     46      38.9047      0.00000
     47      40.1844      0.00000
     48      40.9608      0.00000
     49      40.9620      0.00000
     50      42.2102      0.00000
     51      42.9280      0.00000
     52      42.9444      0.00000
     53      43.9757      0.00000
     54      43.9966      0.00000
     55      44.9253      0.00000
     56      44.9354      0.00000
     57      45.1059      0.00000
     58      45.7323      0.00000
     59      45.7471      0.00000
     60      46.9018      0.00000
     61      47.5699      0.00000
     62      47.5938      0.00000
     63      48.4222      0.00000
     64      48.7764      0.00000

 k-point    23 :       0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4215      2.00000
      2       1.9413      2.00000
      3       4.6449      2.00000
      4       4.8231      2.00000
      5       7.9547      1.03894
      6       8.1460      0.27511
      7       9.0617      0.00003
      8       9.5884      0.00000
      9      10.7398      0.00000
     10      11.6529      0.00000
     11      11.6571      0.00000
     12      12.1835      0.00000
     13      14.2185      0.00000
     14      15.4777      0.00000
     15      16.3728      0.00000
     16      16.8877      0.00000
     17      17.7172      0.00000
     18      17.8250      0.00000
     19      18.8889      0.00000
     20      19.2620      0.00000
     21      21.0647      0.00000
     22      21.4829      0.00000
     23      21.9355      0.00000
     24      22.6491      0.00000
     25      23.9655      0.00000
     26      25.6929      0.00000
     27      26.9243      0.00000
     28      29.2609      0.00000
     29      29.8575      0.00000
     30      29.9599      0.00000
     31      30.2278      0.00000
     32      30.5650      0.00000
     33      30.8543      0.00000
     34      31.4040      0.00000
     35      32.9306      0.00000
     36      33.6135      0.00000
     37      33.9921      0.00000
     38      34.1881      0.00000
     39      34.7013      0.00000
     40      35.3469      0.00000
     41      37.6937      0.00000
     42      37.7308      0.00000
     43      38.4507      0.00000
     44      38.5785      0.00000
     45      39.9219      0.00000
     46      40.6510      0.00000
     47      41.3788      0.00000
     48      41.5710      0.00000
     49      41.7745      0.00000
     50      41.8934      0.00000
     51      41.9825      0.00000
     52      42.5548      0.00000
     53      43.1381      0.00000
     54      43.2041      0.00000
     55      43.2171      0.00000
     56      44.2034      0.00000
     57      44.8637      0.00000
     58      45.0624      0.00000
     59      45.3005      0.00000
     60      45.3618      0.00000
     61      45.5790      0.00000
     62      47.7286      0.00000
     63      47.7941      0.00000
     64      48.5166      0.00000

 k-point    24 :       0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.8822      2.00000
      2       2.3203      2.00000
      3       2.3311      2.00000
      4       5.3211      2.00000
      5       7.1976      1.99905
      6       8.6427      0.00222
      7       9.3232      0.00000
      8       9.3329      0.00000
      9      11.3771      0.00000
     10      11.4044      0.00000
     11      12.6385      0.00000
     12      12.6446      0.00000
     13      13.8167      0.00000
     14      14.1298      0.00000
     15      15.6359      0.00000
     16      16.9735      0.00000
     17      18.3413      0.00000
     18      18.3720      0.00000
     19      20.2368      0.00000
     20      21.6409      0.00000
     21      21.6713      0.00000
     22      21.9229      0.00000
     23      22.8037      0.00000
     24      23.3284      0.00000
     25      23.9409      0.00000
     26      24.9503      0.00000
     27      25.9162      0.00000
     28      28.1596      0.00000
     29      28.1992      0.00000
     30      28.5179      0.00000
     31      29.8828      0.00000
     32      30.5780      0.00000
     33      30.9836      0.00000
     34      31.6508      0.00000
     35      31.6557      0.00000
     36      32.5166      0.00000
     37      33.2345      0.00000
     38      33.2450      0.00000
     39      35.7840      0.00000
     40      35.7967      0.00000
     41      35.8157      0.00000
     42      35.9369      0.00000
     43      38.7154      0.00000
     44      39.4537      0.00000
     45      39.4582      0.00000
     46      39.7396      0.00000
     47      40.1890      0.00000
     48      40.1980      0.00000
     49      40.2315      0.00000
     50      42.7966      0.00000
     51      42.8293      0.00000
     52      43.1590      0.00000
     53      43.5820      0.00000
     54      43.6011      0.00000
     55      43.8427      0.00000
     56      45.0661      0.00000
     57      45.0872      0.00000
     58      45.7667      0.00000
     59      46.0851      0.00000
     60      46.0867      0.00000
     61      46.9315      0.00000
     62      47.0642      0.00000
     63      48.7392      0.00000
     64      49.8266      0.00000

 k-point    25 :       0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -0.8473      2.00000
      2       0.4152      2.00000
      3       3.1829      2.00000
      4       5.2153      2.00000
      5       6.3595      2.00000
      6       7.5158      1.97728
      7       9.5640      0.00000
      8      10.1693      0.00000
      9      10.6498      0.00000
     10      12.1977      0.00000
     11      12.6927      0.00000
     12      12.8793      0.00000
     13      13.2411      0.00000
     14      15.2076      0.00000
     15      15.3005      0.00000
     16      18.4506      0.00000
     17      18.5487      0.00000
     18      19.3999      0.00000
     19      19.6147      0.00000
     20      21.9893      0.00000
     21      22.5486      0.00000
     22      22.5923      0.00000
     23      23.9971      0.00000
     24      23.9979      0.00000
     25      25.0698      0.00000
     26      25.2633      0.00000
     27      25.3671      0.00000
     28      26.2500      0.00000
     29      27.6528      0.00000
     30      28.2394      0.00000
     31      28.4233      0.00000
     32      29.2413      0.00000
     33      30.0863      0.00000
     34      30.8139      0.00000
     35      30.9538      0.00000
     36      32.0431      0.00000
     37      32.3771      0.00000
     38      32.5517      0.00000
     39      34.6502      0.00000
     40      34.7085      0.00000
     41      34.9995      0.00000
     42      36.7028      0.00000
     43      38.3728      0.00000
     44      38.3914      0.00000
     45      38.5143      0.00000
     46      39.0238      0.00000
     47      40.3076      0.00000
     48      40.7211      0.00000
     49      41.4043      0.00000
     50      42.2772      0.00000
     51      42.2968      0.00000
     52      42.9618      0.00000
     53      43.4760      0.00000
     54      43.5924      0.00000
     55      43.6003      0.00000
     56      46.1559      0.00000
     57      46.7616      0.00000
     58      47.0053      0.00000
     59      47.1837      0.00000
     60      47.2083      0.00000
     61      48.6482      0.00000
     62      48.7011      0.00000
     63      49.5973      0.00000
     64      49.7484      0.00000

 k-point    26 :      -0.4167    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.0333      2.00000
      2       0.6714      2.00000
      3       3.7078      2.00000
      4       4.5202      2.00000
      5       6.1423      2.00000
      6       7.7805      1.72096
      7       9.3280      0.00000
      8      10.7029      0.00000
      9      10.9508      0.00000
     10      11.4638      0.00000
     11      11.7523      0.00000
     12      13.7827      0.00000
     13      14.1555      0.00000
     14      14.5317      0.00000
     15      14.6173      0.00000
     16      18.5463      0.00000
     17      19.2512      0.00000
     18      20.0701      0.00000
     19      20.8179      0.00000
     20      21.3492      0.00000
     21      21.7286      0.00000
     22      22.2918      0.00000
     23      23.8169      0.00000
     24      24.5793      0.00000
     25      24.7816      0.00000
     26      25.0101      0.00000
     27      25.3896      0.00000
     28      26.2467      0.00000
     29      26.8630      0.00000
     30      28.6707      0.00000
     31      28.8393      0.00000
     32      29.0253      0.00000
     33      30.6041      0.00000
     34      30.9234      0.00000
     35      31.3655      0.00000
     36      31.7648      0.00000
     37      31.9930      0.00000
     38      32.6096      0.00000
     39      33.6017      0.00000
     40      34.4235      0.00000
     41      34.6523      0.00000
     42      36.9462      0.00000
     43      37.0146      0.00000
     44      38.2181      0.00000
     45      38.2935      0.00000
     46      39.2643      0.00000
     47      41.2008      0.00000
     48      41.4228      0.00000
     49      41.8390      0.00000
     50      41.9780      0.00000
     51      42.9430      0.00000
     52      43.1300      0.00000
     53      43.6357      0.00000
     54      44.3296      0.00000
     55      44.4804      0.00000
     56      44.7116      0.00000
     57      46.8669      0.00000
     58      46.8682      0.00000
     59      47.0000      0.00000
     60      48.2749      0.00000
     61      48.5096      0.00000
     62      48.7082      0.00000
     63      49.1138      0.00000
     64      50.2190      0.00000

 k-point    27 :      -0.2500    0.0833    0.2500
  band No.  band energies     occupation 
      1      -1.9949      2.00000
      2       2.6405      2.00000
      3       2.6512      2.00000
      4       5.2274      2.00000
      5       6.3199      2.00000
      6       8.4204      0.02032
      7       9.6608      0.00000
      8       9.6708      0.00000
      9      10.9338      0.00000
     10      10.9656      0.00000
     11      12.8140      0.00000
     12      12.8246      0.00000
     13      13.2027      0.00000
     14      15.5060      0.00000
     15      16.1812      0.00000
     16      16.9333      0.00000
     17      17.8280      0.00000
     18      17.8586      0.00000
     19      21.1318      0.00000
     20      21.1623      0.00000
     21      21.7453      0.00000
     22      22.6501      0.00000
     23      22.7389      0.00000
     24      24.0783      0.00000
     25      24.3236      0.00000
     26      24.9182      0.00000
     27      26.3023      0.00000
     28      26.4942      0.00000
     29      26.5375      0.00000
     30      29.1961      0.00000
     31      29.5665      0.00000
     32      30.6377      0.00000
     33      31.3509      0.00000
     34      31.5642      0.00000
     35      31.8802      0.00000
     36      31.9037      0.00000
     37      33.9537      0.00000
     38      33.9611      0.00000
     39      34.6636      0.00000
     40      34.6914      0.00000
     41      35.4196      0.00000
     42      35.6504      0.00000
     43      37.1666      0.00000
     44      39.2383      0.00000
     45      39.2831      0.00000
     46      39.3135      0.00000
     47      39.4162      0.00000
     48      41.3754      0.00000
     49      41.3783      0.00000
     50      42.7829      0.00000
     51      42.8027      0.00000
     52      42.8942      0.00000
     53      43.8844      0.00000
     54      45.0665      0.00000
     55      45.7049      0.00000
     56      45.7069      0.00000
     57      45.9185      0.00000
     58      45.9280      0.00000
     59      46.6630      0.00000
     60      47.2640      0.00000
     61      47.4516      0.00000
     62      48.1800      0.00000
     63      48.5027      0.00000
     64      48.5188      0.00000

 k-point    28 :      -0.0833    0.0833    0.2500
  band No.  band energies     occupation 
      1      -2.4592      2.00000
      2       2.0487      2.00000
      3       4.7897      2.00000
      4       4.9890      2.00000
      5       7.7954      1.68342
      6       7.9488      1.06832
      7       8.5348      0.00651
      8       9.1187      0.00002
      9      10.6243      0.00000
     10      11.9496      0.00000
     11      12.2657      0.00000
     12      12.8889      0.00000
     13      14.1888      0.00000
     14      15.3324      0.00000
     15      15.3400      0.00000
     16      17.5459      0.00000
     17      17.9156      0.00000
     18      18.1457      0.00000
     19      18.5751      0.00000
     20      19.7244      0.00000
     21      20.3569      0.00000
     22      20.8958      0.00000
     23      22.2358      0.00000
     24      23.1258      0.00000
     25      25.0303      0.00000
     26      25.5213      0.00000
     27      27.2507      0.00000
     28      28.3530      0.00000
     29      28.7069      0.00000
     30      29.5039      0.00000
     31      30.0817      0.00000
     32      30.3349      0.00000
     33      31.6721      0.00000
     34      32.4352      0.00000
     35      32.6053      0.00000
     36      34.0435      0.00000
     37      34.2834      0.00000
     38      34.3657      0.00000
     39      34.3689      0.00000
     40      34.6174      0.00000
     41      36.0556      0.00000
     42      37.4271      0.00000
     43      38.0269      0.00000
     44      38.3055      0.00000
     45      40.2819      0.00000
     46      41.4113      0.00000
     47      41.4467      0.00000
     48      41.8957      0.00000
     49      42.0024      0.00000
     50      42.1005      0.00000
     51      42.1680      0.00000
     52      43.0321      0.00000
     53      43.1004      0.00000
     54      43.5825      0.00000
     55      43.8877      0.00000
     56      43.9722      0.00000
     57      44.6770      0.00000
     58      44.6797      0.00000
     59      45.1702      0.00000
     60      45.4411      0.00000
     61      45.9674      0.00000
     62      46.3138      0.00000
     63      48.2274      0.00000
     64      49.0684      0.00000

 k-point    29 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9210      2.00000
      2       2.4262      2.00000
      3       2.4981      2.00000
      4       5.1182      2.00000
      5       6.6931      1.99999
      6       8.7641      0.00066
      7       9.3105      0.00000
      8       9.9349      0.00000
      9      11.2241      0.00000
     10      11.3088      0.00000
     11      12.1514      0.00000
     12      12.9009      0.00000
     13      14.1430      0.00000
     14      14.6505      0.00000
     15      16.0348      0.00000
     16      16.3072      0.00000
     17      17.3410      0.00000
     18      17.9628      0.00000
     19      20.6388      0.00000
     20      21.5904      0.00000
     21      22.3344      0.00000
     22      22.3570      0.00000
     23      23.2810      0.00000
     24      23.8367      0.00000
     25      23.9924      0.00000
     26      24.3422      0.00000
     27      26.1807      0.00000
     28      27.2212      0.00000
     29      27.3341      0.00000
     30      29.1230      0.00000
     31      29.5050      0.00000
     32      30.4323      0.00000
     33      31.4610      0.00000
     34      31.5290      0.00000
     35      31.8675      0.00000
     36      32.6545      0.00000
     37      32.9607      0.00000
     38      33.3754      0.00000
     39      35.5426      0.00000
     40      36.0043      0.00000
     41      36.1340      0.00000
     42      36.1699      0.00000
     43      38.2610      0.00000
     44      38.5938      0.00000
     45      39.2826      0.00000
     46      39.7887      0.00000
     47      39.8469      0.00000
     48      40.3208      0.00000
     49      40.5418      0.00000
     50      41.5055      0.00000
     51      42.6125      0.00000
     52      42.7395      0.00000
     53      43.0764      0.00000
     54      44.5244      0.00000
     55      45.1699      0.00000
     56      45.5137      0.00000
     57      45.6870      0.00000
     58      45.7703      0.00000
     59      46.0644      0.00000
     60      47.0724      0.00000
     61      47.3881      0.00000
     62      48.0031      0.00000
     63      48.3821      0.00000
     64      48.9394      0.00000

 k-point    30 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.5376      2.00000
      2       1.1608      2.00000
      3       3.8404      2.00000
      4       4.1670      2.00000
      5       5.0028      2.00000
      6       5.5399      2.00000
      7       8.4724      0.01212
      8       9.2407      0.00001
      9      12.1485      0.00000
     10      12.4599      0.00000
     11      14.0781      0.00000
     12      14.6238      0.00000
     13      15.0154      0.00000
     14      15.8194      0.00000
     15      17.1957      0.00000
     16      17.5913      0.00000
     17      19.1189      0.00000
     18      19.3903      0.00000
     19      19.6251      0.00000
     20      20.4789      0.00000
     21      22.6630      0.00000
     22      23.8017      0.00000
     23      23.8221      0.00000
     24      24.2878      0.00000
     25      24.6632      0.00000
     26      24.9969      0.00000
     27      26.1213      0.00000
     28      26.3656      0.00000
     29      26.9417      0.00000
     30      27.2932      0.00000
     31      27.4919      0.00000
     32      28.3475      0.00000
     33      29.3523      0.00000
     34      29.4680      0.00000
     35      29.8654      0.00000
     36      30.7022      0.00000
     37      30.9384      0.00000
     38      31.8986      0.00000
     39      32.2466      0.00000
     40      33.2786      0.00000
     41      35.0536      0.00000
     42      39.0251      0.00000
     43      39.2400      0.00000
     44      39.2883      0.00000
     45      39.6758      0.00000
     46      40.0701      0.00000
     47      40.8616      0.00000
     48      41.1112      0.00000
     49      41.5164      0.00000
     50      42.3681      0.00000
     51      43.2395      0.00000
     52      43.6642      0.00000
     53      44.2613      0.00000
     54      44.6749      0.00000
     55      44.7623      0.00000
     56      46.0671      0.00000
     57      46.2285      0.00000
     58      46.9101      0.00000
     59      47.0601      0.00000
     60      47.6833      0.00000
     61      48.0055      0.00000
     62      49.0830      0.00000
     63      49.2496      0.00000
     64      49.6503      0.00000

 k-point    31 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4959      2.00000
      2       2.9114      2.00000
      3       3.1210      2.00000
      4       3.1316      2.00000
      5       6.7949      1.99998
      6       7.4279      1.99050
      7       7.4382      1.98948
      8      10.9958      0.00000
      9      11.3975      0.00000
     10      11.4297      0.00000
     11      11.5959      0.00000
     12      15.0003      0.00000
     13      15.0255      0.00000
     14      15.9320      0.00000
     15      16.7058      0.00000
     16      16.7214      0.00000
     17      17.4003      0.00000
     18      18.7823      0.00000
     19      19.7539      0.00000
     20      22.5601      0.00000
     21      22.9320      0.00000
     22      23.0332      0.00000
     23      23.2003      0.00000
     24      23.8530      0.00000
     25      23.8830      0.00000
     26      26.2310      0.00000
     27      26.2584      0.00000
     28      26.2824      0.00000
     29      27.0867      0.00000
     30      27.1019      0.00000
     31      27.6712      0.00000
     32      29.3904      0.00000
     33      29.3924      0.00000
     34      29.9684      0.00000
     35      31.7167      0.00000
     36      31.7561      0.00000
     37      32.1965      0.00000
     38      32.4578      0.00000
     39      33.6361      0.00000
     40      33.9115      0.00000
     41      33.9193      0.00000
     42      38.7314      0.00000
     43      39.8008      0.00000
     44      39.8350      0.00000
     45      39.8353      0.00000
     46      39.9172      0.00000
     47      40.1707      0.00000
     48      41.4101      0.00000
     49      41.5912      0.00000
     50      41.5968      0.00000
     51      43.2051      0.00000
     52      43.5807      0.00000
     53      43.5980      0.00000
     54      45.3473      0.00000
     55      45.9110      0.00000
     56      45.9212      0.00000
     57      45.9558      0.00000
     58      46.3633      0.00000
     59      47.2608      0.00000
     60      47.2927      0.00000
     61      47.4133      0.00000
     62      48.1887      0.00000
     63      48.9389      0.00000
     64      49.8062      0.00000

 k-point    32 :      -0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9586      2.00000
      2       2.4625      2.00000
      3       2.5328      2.00000
      4       5.4393      2.00000
      5       6.8563      1.99997
      6       8.3189      0.05507
      7       8.9870      0.00007
      8       9.6920      0.00000
      9      11.0452      0.00000
     10      11.1367      0.00000
     11      12.5601      0.00000
     12      13.1423      0.00000
     13      13.3649      0.00000
     14      14.6195      0.00000
     15      16.2620      0.00000
     16      17.2049      0.00000
     17      18.2264      0.00000
     18      18.5987      0.00000
     19      20.7607      0.00000
     20      21.0254      0.00000
     21      21.2398      0.00000
     22      22.1675      0.00000
     23      23.3369      0.00000
     24      23.6621      0.00000
     25      24.1590      0.00000
     26      24.3563      0.00000
     27      26.3199      0.00000
     28      27.3107      0.00000
     29      27.4760      0.00000
     30      28.1899      0.00000
     31      29.8824      0.00000
     32      30.7498      0.00000
     33      31.3938      0.00000
     34      31.7721      0.00000
     35      31.9218      0.00000
     36      32.1651      0.00000
     37      33.6107      0.00000
     38      34.0233      0.00000
     39      34.0600      0.00000
     40      34.9480      0.00000
     41      35.2240      0.00000
     42      35.3780      0.00000
     43      37.7421      0.00000
     44      39.3281      0.00000
     45      39.6505      0.00000
     46      39.9902      0.00000
     47      40.0449      0.00000
     48      40.6563      0.00000
     49      41.1840      0.00000
     50      43.0169      0.00000
     51      43.5827      0.00000
     52      44.0495      0.00000
     53      44.1479      0.00000
     54      44.3459      0.00000
     55      44.7687      0.00000
     56      44.8264      0.00000
     57      45.2976      0.00000
     58      45.5281      0.00000
     59      46.4265      0.00000
     60      46.6135      0.00000
     61      47.7469      0.00000
     62      48.2444      0.00000
     63      48.8979      0.00000
     64      48.9516      0.00000

 k-point    33 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9252      2.00000
      2       0.5547      2.00000
      3       3.3912      2.00000
      4       4.8241      2.00000
      5       6.0636      2.00000
      6       7.4690      1.98572
      7       9.6891      0.00000
      8      10.9059      0.00000
      9      11.0523      0.00000
     10      12.2891      0.00000
     11      12.3030      0.00000
     12      12.9666      0.00000
     13      13.5904      0.00000
     14      14.3159      0.00000
     15      14.9332      0.00000
     16      18.2310      0.00000
     17      18.8544      0.00000
     18      19.1867      0.00000
     19      19.5193      0.00000
     20      21.5022      0.00000
     21      23.0796      0.00000
     22      23.0864      0.00000
     23      23.9063      0.00000
     24      24.4264      0.00000
     25      24.9859      0.00000
     26      25.3858      0.00000
     27      25.5261      0.00000
     28      26.3702      0.00000
     29      26.9976      0.00000
     30      28.2546      0.00000
     31      28.4793      0.00000
     32      29.6398      0.00000
     33      30.4343      0.00000
     34      30.5866      0.00000
     35      31.3837      0.00000
     36      31.5630      0.00000
     37      32.1265      0.00000
     38      32.3440      0.00000
     39      34.1787      0.00000
     40      35.0400      0.00000
     41      35.3746      0.00000
     42      36.7835      0.00000
     43      37.7601      0.00000
     44      37.8938      0.00000
     45      38.3958      0.00000
     46      40.0483      0.00000
     47      40.2983      0.00000
     48      40.9538      0.00000
     49      41.2416      0.00000
     50      41.9006      0.00000
     51      42.0843      0.00000
     52      42.5462      0.00000
     53      42.7290      0.00000
     54      43.8741      0.00000
     55      44.1208      0.00000
     56      44.9855      0.00000
     57      46.5405      0.00000
     58      46.8233      0.00000
     59      47.0586      0.00000
     60      48.6789      0.00000
     61      49.0671      0.00000
     62      49.2605      0.00000
     63      49.4632      0.00000
     64      50.0045      0.00000

 k-point    34 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.3917      2.00000
      2       1.0824      2.00000
      3       3.7678      2.00000
      4       3.7784      2.00000
      5       5.2041      2.00000
      6       5.2146      2.00000
      7       8.6733      0.00164
      8      10.0779      0.00000
      9      12.8524      0.00000
     10      12.8840      0.00000
     11      14.2078      0.00000
     12      14.2392      0.00000
     13      15.1171      0.00000
     14      15.3867      0.00000
     15      16.4193      0.00000
     16      17.0120      0.00000
     17      18.2297      0.00000
     18      19.2950      0.00000
     19      19.5259      0.00000
     20      19.5345      0.00000
     21      23.3257      0.00000
     22      23.3749      0.00000
     23      23.3813      0.00000
     24      24.5947      0.00000
     25      24.6489      0.00000
     26      25.8686      0.00000
     27      26.5432      0.00000
     28      27.3373      0.00000
     29      27.5423      0.00000
     30      27.5712      0.00000
     31      27.7329      0.00000
     32      29.0413      0.00000
     33      29.4683      0.00000
     34      29.7372      0.00000
     35      29.7432      0.00000
     36      31.1449      0.00000
     37      31.1520      0.00000
     38      32.1615      0.00000
     39      32.1809      0.00000
     40      32.5478      0.00000
     41      35.1852      0.00000
     42      38.2197      0.00000
     43      38.2247      0.00000
     44      38.3738      0.00000
     45      39.0882      0.00000
     46      39.1029      0.00000
     47      39.7738      0.00000
     48      40.8924      0.00000
     49      42.7197      0.00000
     50      43.3242      0.00000
     51      43.5709      0.00000
     52      43.9697      0.00000
     53      43.9923      0.00000
     54      44.1692      0.00000
     55      44.7691      0.00000
     56      46.0024      0.00000
     57      46.0228      0.00000
     58      46.1947      0.00000
     59      47.2448      0.00000
     60      47.5339      0.00000
     61      47.8094      0.00000
     62      47.8327      0.00000
     63      49.8747      0.00000
     64      50.0283      0.00000

 k-point    35 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.4488      2.00000
      2       1.9153      2.00000
      3       2.1337      2.00000
      4       3.5673      2.00000
      5       5.1915      2.00000
      6       5.9548      2.00000
      7       6.6000      2.00000
      8       7.3741      1.99444
      9      13.0629      0.00000
     10      14.3667      0.00000
     11      15.3567      0.00000
     12      15.9791      0.00000
     13      16.1944      0.00000
     14      16.7106      0.00000
     15      16.7294      0.00000
     16      18.5775      0.00000
     17      19.4968      0.00000
     18      20.5573      0.00000
     19      20.8356      0.00000
     20      21.1692      0.00000
     21      21.3639      0.00000
     22      21.8519      0.00000
     23      22.1650      0.00000
     24      22.9117      0.00000
     25      23.9184      0.00000
     26      25.4379      0.00000
     27      25.7490      0.00000
     28      25.7938      0.00000
     29      27.0272      0.00000
     30      27.0279      0.00000
     31      27.2971      0.00000
     32      28.0680      0.00000
     33      28.2920      0.00000
     34      28.4650      0.00000
     35      28.7779      0.00000
     36      30.2095      0.00000
     37      30.9166      0.00000
     38      31.5071      0.00000
     39      32.7904      0.00000
     40      32.9758      0.00000
     41      37.3634      0.00000
     42      37.4806      0.00000
     43      38.1977      0.00000
     44      38.3803      0.00000
     45      40.3820      0.00000
     46      40.5898      0.00000
     47      41.0609      0.00000
     48      41.5748      0.00000
     49      42.2165      0.00000
     50      42.9330      0.00000
     51      43.0867      0.00000
     52      43.4135      0.00000
     53      43.9428      0.00000
     54      44.4512      0.00000
     55      45.0511      0.00000
     56      46.4414      0.00000
     57      46.8258      0.00000
     58      47.5986      0.00000
     59      47.8529      0.00000
     60      48.5685      0.00000
     61      49.1199      0.00000
     62      49.1680      0.00000
     63      49.2116      0.00000
     64      49.4931      0.00000

 k-point    36 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.5031      2.00000
      2       0.9729      2.00000
      3       4.0633      2.00000
      4       4.0734      2.00000
      5       5.5657      2.00000
      6       5.5758      2.00000
      7       7.7394      1.80599
      8       9.1459      0.00001
      9      12.2715      0.00000
     10      12.3007      0.00000
     11      13.7626      0.00000
     12      13.7917      0.00000
     13      15.2283      0.00000
     14      16.7848      0.00000
     15      18.0632      0.00000
     16      18.2927      0.00000
     17      19.0124      0.00000
     18      19.4841      0.00000
     19      19.7734      0.00000
     20      19.7814      0.00000
     21      23.5324      0.00000
     22      23.5363      0.00000
     23      23.7394      0.00000
     24      23.7684      0.00000
     25      24.0758      0.00000
     26      25.1680      0.00000
     27      25.3812      0.00000
     28      26.7587      0.00000
     29      26.7887      0.00000
     30      27.5606      0.00000
     31      27.6744      0.00000
     32      28.6247      0.00000
     33      28.6322      0.00000
     34      28.8486      0.00000
     35      29.9877      0.00000
     36      30.0097      0.00000
     37      30.7821      0.00000
     38      31.9968      0.00000
     39      32.0103      0.00000
     40      33.4671      0.00000
     41      35.6293      0.00000
     42      39.3310      0.00000
     43      39.4435      0.00000
     44      39.4496      0.00000
     45      40.5769      0.00000
     46      40.7237      0.00000
     47      41.4007      0.00000
     48      42.0563      0.00000
     49      42.0603      0.00000
     50      42.5110      0.00000
     51      42.9245      0.00000
     52      43.5408      0.00000
     53      43.5452      0.00000
     54      43.7225      0.00000
     55      44.6278      0.00000
     56      45.1995      0.00000
     57      46.1780      0.00000
     58      46.2402      0.00000
     59      47.8851      0.00000
     60      47.9098      0.00000
     61      48.9257      0.00000
     62      48.9302      0.00000
     63      48.9939      0.00000
     64      49.5312      0.00000

 k-point    37 :      -0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9625      2.00000
      2       0.5179      2.00000
      3       3.4949      2.00000
      4       4.9101      2.00000
      5       6.4512      2.00000
      6       7.8372      1.55556
      7       9.2488      0.00001
      8       9.9208      0.00000
      9      10.5925      0.00000
     10      11.3113      0.00000
     11      12.1490      0.00000
     12      13.4325      0.00000
     13      14.0889      0.00000
     14      14.9723      0.00000
     15      15.5155      0.00000
     16      18.8297      0.00000
     17      19.2726      0.00000
     18      19.4914      0.00000
     19      20.7433      0.00000
     20      21.5248      0.00000
     21      21.7943      0.00000
     22      22.5023      0.00000
     23      23.0950      0.00000
     24      24.5372      0.00000
     25      24.6699      0.00000
     26      25.5792      0.00000
     27      25.7827      0.00000
     28      25.7980      0.00000
     29      26.8004      0.00000
     30      27.9704      0.00000
     31      29.1416      0.00000
     32      29.2681      0.00000
     33      29.8434      0.00000
     34      31.0090      0.00000
     35      31.1841      0.00000
     36      32.0303      0.00000
     37      32.2522      0.00000
     38      32.6373      0.00000
     39      33.5724      0.00000
     40      34.1526      0.00000
     41      34.5378      0.00000
     42      36.9441      0.00000
     43      37.3197      0.00000
     44      38.5166      0.00000
     45      38.9215      0.00000
     46      40.0597      0.00000
     47      40.8709      0.00000
     48      41.4703      0.00000
     49      41.8844      0.00000
     50      42.3501      0.00000
     51      42.6018      0.00000
     52      42.9299      0.00000
     53      43.8153      0.00000
     54      44.8428      0.00000
     55      44.8807      0.00000
     56      45.1535      0.00000
     57      45.6553      0.00000
     58      47.0273      0.00000
     59      47.1190      0.00000
     60      47.3983      0.00000
     61      47.7301      0.00000
     62      48.7898      0.00000
     63      49.9273      0.00000
     64      50.0280      0.00000

 k-point    38 :       0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4098      2.00000
      2       0.0014      2.00000
      3       5.4718      2.00000
      4       5.7675      2.00000
      5       7.1063      1.99962
      6       7.5241      1.97533
      7       8.9858      0.00007
      8       9.2264      0.00001
      9      10.0472      0.00000
     10      10.5161      0.00000
     11      12.3755      0.00000
     12      14.4580      0.00000
     13      14.4645      0.00000
     14      15.1005      0.00000
     15      16.1994      0.00000
     16      16.5048      0.00000
     17      17.6058      0.00000
     18      18.3528      0.00000
     19      19.8393      0.00000
     20      20.3180      0.00000
     21      20.3901      0.00000
     22      21.3295      0.00000
     23      24.2404      0.00000
     24      24.8842      0.00000
     25      25.6005      0.00000
     26      25.9388      0.00000
     27      26.9417      0.00000
     28      27.3715      0.00000
     29      27.4946      0.00000
     30      28.0965      0.00000
     31      29.1014      0.00000
     32      29.1074      0.00000
     33      30.8883      0.00000
     34      31.0868      0.00000
     35      31.7782      0.00000
     36      33.4361      0.00000
     37      34.0522      0.00000
     38      34.3873      0.00000
     39      34.4270      0.00000
     40      36.0952      0.00000
     41      36.2939      0.00000
     42      37.6057      0.00000
     43      37.9318      0.00000
     44      37.9465      0.00000
     45      38.2051      0.00000
     46      38.7603      0.00000
     47      40.3925      0.00000
     48      41.2803      0.00000
     49      41.4020      0.00000
     50      41.5716      0.00000
     51      41.6388      0.00000
     52      42.6005      0.00000
     53      42.8275      0.00000
     54      43.6645      0.00000
     55      43.9768      0.00000
     56      44.0490      0.00000
     57      44.4567      0.00000
     58      45.7166      0.00000
     59      46.0431      0.00000
     60      46.8932      0.00000
     61      47.7464      0.00000
     62      48.1940      0.00000
     63      48.6137      0.00000
     64      49.0718      0.00000

 k-point    39 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.8497      2.00000
      2       0.4091      2.00000
      3       3.1913      2.00000
      4       5.2197      2.00000
      5       6.3574      2.00000
      6       7.5101      1.97853
      7       9.5617      0.00000
      8      10.1772      0.00000
      9      10.6453      0.00000
     10      12.2021      0.00000
     11      12.7211      0.00000
     12      12.9045      0.00000
     13      13.2479      0.00000
     14      15.2127      0.00000
     15      15.2615      0.00000
     16      18.4208      0.00000
     17      18.5022      0.00000
     18      19.4278      0.00000
     19      19.6364      0.00000
     20      21.9500      0.00000
     21      22.5730      0.00000
     22      22.6201      0.00000
     23      23.9571      0.00000
     24      24.0410      0.00000
     25      25.0355      0.00000
     26      25.2200      0.00000
     27      25.3437      0.00000
     28      26.2944      0.00000
     29      27.6145      0.00000
     30      28.2196      0.00000
     31      28.4313      0.00000
     32      29.2361      0.00000
     33      30.0665      0.00000
     34      30.8589      0.00000
     35      30.9544      0.00000
     36      32.0243      0.00000
     37      32.3668      0.00000
     38      32.5810      0.00000
     39      34.6753      0.00000
     40      34.7408      0.00000
     41      34.9932      0.00000
     42      36.6799      0.00000
     43      38.3691      0.00000
     44      38.4057      0.00000
     45      38.5419      0.00000
     46      39.0197      0.00000
     47      40.3206      0.00000
     48      40.7293      0.00000
     49      41.4098      0.00000
     50      42.2848      0.00000
     51      42.3321      0.00000
     52      42.9955      0.00000
     53      43.4779      0.00000
     54      43.6083      0.00000
     55      43.6285      0.00000
     56      46.1768      0.00000
     57      46.7665      0.00000
     58      47.0067      0.00000
     59      47.1596      0.00000
     60      47.2336      0.00000
     61      48.6701      0.00000
     62      48.7126      0.00000
     63      49.5642      0.00000
     64      49.6910      0.00000

 k-point    40 :       0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1       0.2019      2.00000
      2       1.3067      2.00000
      3       1.3103      2.00000
      4       3.2633      2.00000
      5       7.3338      1.99629
      6       8.3713      0.03298
      7       8.3747      0.03189
      8      10.2745      0.00000
      9      10.5561      0.00000
     10      11.5465      0.00000
     11      11.5499      0.00000
     12      13.4276      0.00000
     13      15.6490      0.00000
     14      16.2885      0.00000
     15      16.3252      0.00000
     16      17.6473      0.00000
     17      18.3962      0.00000
     18      20.5027      0.00000
     19      22.1391      0.00000
     20      22.1722      0.00000
     21      22.1819      0.00000
     22      22.9701      0.00000
     23      23.0034      0.00000
     24      24.5679      0.00000
     25      24.9218      0.00000
     26      24.9685      0.00000
     27      25.8322      0.00000
     28      25.8623      0.00000
     29      27.1538      0.00000
     30      27.5524      0.00000
     31      28.2495      0.00000
     32      28.7897      0.00000
     33      28.8222      0.00000
     34      30.1280      0.00000
     35      30.6854      0.00000
     36      30.7081      0.00000
     37      31.8479      0.00000
     38      32.0039      0.00000
     39      32.0108      0.00000
     40      32.9610      0.00000
     41      36.2732      0.00000
     42      36.2827      0.00000
     43      36.3016      0.00000
     44      36.8738      0.00000
     45      38.6923      0.00000
     46      38.6935      0.00000
     47      40.7848      0.00000
     48      41.6514      0.00000
     49      42.7466      0.00000
     50      42.7556      0.00000
     51      42.8324      0.00000
     52      44.3094      0.00000
     53      44.7421      0.00000
     54      44.7523      0.00000
     55      45.3789      0.00000
     56      46.4256      0.00000
     57      46.4323      0.00000
     58      46.7718      0.00000
     59      47.0484      0.00000
     60      48.7332      0.00000
     61      48.7582      0.00000
     62      49.2791      0.00000
     63      49.7437      0.00000
     64      50.6119      0.00000

 k-point    41 :      -0.4167    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.1050      2.00000
      2       1.7289      2.00000
      3       1.7325      2.00000
      4       2.6849      2.00000
      5       7.0246      1.99983
      6       8.7929      0.00049
      7       8.7963      0.00048
      8       9.6942      0.00000
      9      10.2195      0.00000
     10      11.9891      0.00000
     11      11.9926      0.00000
     12      12.8506      0.00000
     13      15.2364      0.00000
     14      15.2726      0.00000
     15      17.1370      0.00000
     16      18.8587      0.00000
     17      19.5715      0.00000
     18      20.7379      0.00000
     19      20.7812      0.00000
     20      21.4189      0.00000
     21      22.0052      0.00000
     22      22.0375      0.00000
     23      23.5273      0.00000
     24      24.8482      0.00000
     25      24.8737      0.00000
     26      25.9206      0.00000
     27      26.0357      0.00000
     28      26.3206      0.00000
     29      27.5932      0.00000
     30      27.6294      0.00000
     31      27.7533      0.00000
     32      28.6021      0.00000
     33      28.6027      0.00000
     34      28.8953      0.00000
     35      30.5685      0.00000
     36      30.5963      0.00000
     37      31.2117      0.00000
     38      32.3610      0.00000
     39      32.9369      0.00000
     40      32.9389      0.00000
     41      35.2692      0.00000
     42      36.3150      0.00000
     43      37.1614      0.00000
     44      37.1666      0.00000
     45      38.5848      0.00000
     46      39.7613      0.00000
     47      40.3569      0.00000
     48      40.5460      0.00000
     49      40.5483      0.00000
     50      42.3888      0.00000
     51      44.7677      0.00000
     52      44.7886      0.00000
     53      45.5076      0.00000
     54      45.6838      0.00000
     55      46.3263      0.00000
     56      46.3263      0.00000
     57      46.3417      0.00000
     58      47.0425      0.00000
     59      47.0485      0.00000
     60      47.4209      0.00000
     61      49.8319      0.00000
     62      49.9202      0.00000
     63      49.9425      0.00000
     64      50.0657      0.00000

 k-point    42 :      -0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.0358      2.00000
      2       0.6653      2.00000
      3       3.7160      2.00000
      4       4.5249      2.00000
      5       6.1400      2.00000
      6       7.7748      1.73444
      7       9.3257      0.00000
      8      10.7109      0.00000
      9      10.9470      0.00000
     10      11.4683      0.00000
     11      11.7800      0.00000
     12      13.7907      0.00000
     13      14.1812      0.00000
     14      14.5363      0.00000
     15      14.5776      0.00000
     16      18.5738      0.00000
     17      19.2041      0.00000
     18      20.0400      0.00000
     19      20.8404      0.00000
     20      21.3089      0.00000
     21      21.7567      0.00000
     22      22.2521      0.00000
     23      23.8413      0.00000
     24      24.5471      0.00000
     25      24.8256      0.00000
     26      25.0569      0.00000
     27      25.3617      0.00000
     28      26.2210      0.00000
     29      26.8400      0.00000
     30      28.6444      0.00000
     31      28.8078      0.00000
     32      29.0075      0.00000
     33      30.6049      0.00000
     34      30.9474      0.00000
     35      31.3403      0.00000
     36      31.8079      0.00000
     37      32.0109      0.00000
     38      32.6046      0.00000
     39      33.5895      0.00000
     40      34.4490      0.00000
     41      34.6779      0.00000
     42      36.9459      0.00000
     43      37.0023      0.00000
     44      38.2382      0.00000
     45      38.3172      0.00000
     46      39.2780      0.00000
     47      41.2072      0.00000
     48      41.4313      0.00000
     49      41.8784      0.00000
     50      41.9624      0.00000
     51      42.9419      0.00000
     52      43.1543      0.00000
     53      43.6330      0.00000
     54      44.3530      0.00000
     55      44.4739      0.00000
     56      44.7597      0.00000
     57      46.8874      0.00000
     58      46.8929      0.00000
     59      46.9925      0.00000
     60      48.2937      0.00000
     61      48.5086      0.00000
     62      48.6380      0.00000
     63      49.1282      0.00000
     64      50.1880      0.00000

 k-point    43 :      -0.0833    0.0833    0.4167
  band No.  band energies     occupation 
      1      -1.4721      2.00000
      2       0.0872      2.00000
      3       5.7191      2.00000
      4       6.0133      2.00000
      5       6.7688      1.99999
      6       7.2269      1.99872
      7       8.6329      0.00245
      8       8.8591      0.00026
      9      10.4987      0.00000
     10      11.0163      0.00000
     11      12.9813      0.00000
     12      13.6467      0.00000
     13      14.2696      0.00000
     14      15.0257      0.00000
     15      16.2508      0.00000
     16      16.2599      0.00000
     17      17.9207      0.00000
     18      18.6139      0.00000
     19      19.3214      0.00000
     20      21.1256      0.00000
     21      21.1272      0.00000
     22      21.8517      0.00000
     23      23.4129      0.00000
     24      23.6589      0.00000
     25      24.8455      0.00000
     26      25.4782      0.00000
     27      27.4851      0.00000
     28      28.2238      0.00000
     29      28.3008      0.00000
     30      28.5489      0.00000
     31      29.1399      0.00000
     32      29.2634      0.00000
     33      30.1168      0.00000
     34      31.6571      0.00000
     35      32.0871      0.00000
     36      32.6904      0.00000
     37      32.9749      0.00000
     38      34.1010      0.00000
     39      34.4980      0.00000
     40      35.4661      0.00000
     41      36.3199      0.00000
     42      36.9205      0.00000
     43      37.7801      0.00000
     44      38.0442      0.00000
     45      38.6541      0.00000
     46      39.9886      0.00000
     47      40.5244      0.00000
     48      41.1656      0.00000
     49      41.3470      0.00000
     50      41.4453      0.00000
     51      42.4197      0.00000
     52      42.4658      0.00000
     53      42.8268      0.00000
     54      43.5790      0.00000
     55      43.9214      0.00000
     56      44.4455      0.00000
     57      45.4643      0.00000
     58      45.6940      0.00000
     59      45.9587      0.00000
     60      47.1805      0.00000
     61      47.5651      0.00000
     62      48.1813      0.00000
     63      48.4073      0.00000
     64      48.6940      0.00000

 k-point    44 :       0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9129      2.00000
      2       0.4934      2.00000
      3       3.4727      2.00000
      4       4.8360      2.00000
      5       5.9473      2.00000
      6       8.0294      0.67735
      7       9.8144      0.00000
      8      10.1484      0.00000
      9      10.3858      0.00000
     10      12.2153      0.00000
     11      12.2296      0.00000
     12      13.4848      0.00000
     13      13.8907      0.00000
     14      14.4531      0.00000
     15      14.9964      0.00000
     16      18.7412      0.00000
     17      18.7600      0.00000
     18      19.3259      0.00000
     19      20.4775      0.00000
     20      20.7300      0.00000
     21      22.4746      0.00000
     22      22.7705      0.00000
     23      23.0740      0.00000
     24      24.3980      0.00000
     25      25.4966      0.00000
     26      25.6552      0.00000
     27      25.8077      0.00000
     28      26.3026      0.00000
     29      26.5675      0.00000
     30      27.7775      0.00000
     31      29.1366      0.00000
     32      29.8999      0.00000
     33      30.1541      0.00000
     34      30.3634      0.00000
     35      31.2857      0.00000
     36      31.5101      0.00000
     37      32.0552      0.00000
     38      33.1074      0.00000
     39      34.5177      0.00000
     40      34.5230      0.00000
     41      35.0857      0.00000
     42      36.0924      0.00000
     43      37.9600      0.00000
     44      38.1349      0.00000
     45      38.5953      0.00000
     46      40.7724      0.00000
     47      40.9160      0.00000
     48      40.9768      0.00000
     49      41.3958      0.00000
     50      41.6370      0.00000
     51      42.5507      0.00000
     52      42.6277      0.00000
     53      43.1646      0.00000
     54      43.3767      0.00000
     55      44.1652      0.00000
     56      45.0657      0.00000
     57      46.6834      0.00000
     58      46.6901      0.00000
     59      46.8853      0.00000
     60      48.0161      0.00000
     61      48.1056      0.00000
     62      49.1431      0.00000
     63      49.3834      0.00000
     64      49.6477      0.00000

 k-point    45 :       0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.3548      2.00000
      2       0.8999      2.00000
      3       3.6728      2.00000
      4       3.9999      2.00000
      5       5.2390      2.00000
      6       5.7726      2.00000
      7       7.9407      1.10828
      8       9.9837      0.00000
      9      12.6744      0.00000
     10      12.9539      0.00000
     11      13.3776      0.00000
     12      13.9558      0.00000
     13      15.5351      0.00000
     14      16.0334      0.00000
     15      16.9890      0.00000
     16      17.8535      0.00000
     17      18.7075      0.00000
     18      18.8489      0.00000
     19      18.9158      0.00000
     20      19.9450      0.00000
     21      23.1488      0.00000
     22      23.3609      0.00000
     23      23.5926      0.00000
     24      24.2836      0.00000
     25      25.1091      0.00000
     26      25.4077      0.00000
     27      25.4688      0.00000
     28      27.1169      0.00000
     29      27.4319      0.00000
     30      28.0392      0.00000
     31      28.1704      0.00000
     32      28.5302      0.00000
     33      29.0354      0.00000
     34      29.5324      0.00000
     35      30.2754      0.00000
     36      30.8900      0.00000
     37      31.0296      0.00000
     38      31.6071      0.00000
     39      31.9389      0.00000
     40      32.6077      0.00000
     41      35.9232      0.00000
     42      37.9046      0.00000
     43      38.7863      0.00000
     44      38.9590      0.00000
     45      39.7033      0.00000
     46      39.9077      0.00000
     47      40.9612      0.00000
     48      41.2365      0.00000
     49      41.9455      0.00000
     50      43.1891      0.00000
     51      43.3253      0.00000
     52      43.4509      0.00000
     53      43.6169      0.00000
     54      44.1132      0.00000
     55      44.6039      0.00000
     56      45.6185      0.00000
     57      46.4599      0.00000
     58      46.4963      0.00000
     59      47.3937      0.00000
     60      47.4281      0.00000
     61      47.4764      0.00000
     62      48.5344      0.00000
     63      49.2594      0.00000
     64      49.9100      0.00000

 k-point    46 :       0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.6931      2.00000
      2       1.7947      2.00000
      3       1.7983      2.00000
      4       3.7262      2.00000
      5       5.0826      2.00000
      6       6.1117      2.00000
      7       6.1152      2.00000
      8       8.0419      0.62258
      9      13.6653      0.00000
     10      14.6020      0.00000
     11      14.6053      0.00000
     12      16.0846      0.00000
     13      16.3791      0.00000
     14      16.7320      0.00000
     15      16.7680      0.00000
     16      18.0688      0.00000
     17      18.8348      0.00000
     18      20.0177      0.00000
     19      20.7192      0.00000
     20      20.9109      0.00000
     21      20.9443      0.00000
     22      22.4193      0.00000
     23      22.4581      0.00000
     24      22.7877      0.00000
     25      23.0437      0.00000
     26      25.6088      0.00000
     27      26.7100      0.00000
     28      26.7565      0.00000
     29      26.7765      0.00000
     30      27.8664      0.00000
     31      27.8693      0.00000
     32      27.8807      0.00000
     33      28.8509      0.00000
     34      28.8743      0.00000
     35      29.2677      0.00000
     36      30.3616      0.00000
     37      30.9026      0.00000
     38      31.3774      0.00000
     39      31.9661      0.00000
     40      31.9819      0.00000
     41      37.2273      0.00000
     42      37.4214      0.00000
     43      37.4270      0.00000
     44      38.0785      0.00000
     45      39.4396      0.00000
     46      39.4580      0.00000
     47      41.3079      0.00000
     48      41.9582      0.00000
     49      42.7444      0.00000
     50      42.7557      0.00000
     51      43.3007      0.00000
     52      43.6046      0.00000
     53      44.7332      0.00000
     54      45.3663      0.00000
     55      45.3743      0.00000
     56      46.5199      0.00000
     57      46.6901      0.00000
     58      46.8671      0.00000
     59      46.8702      0.00000
     60      48.8750      0.00000
     61      49.3393      0.00000
     62      49.5356      0.00000
     63      49.5452      0.00000
     64      49.8696      0.00000

 k-point    47 :      -0.4167    0.2500    0.4167
  band No.  band energies     occupation 
      1       0.3876      2.00000
      2       2.2136      2.00000
      3       2.2172      2.00000
      4       3.1687      2.00000
      5       4.7429      2.00000
      6       6.5449      2.00000
      7       6.5484      2.00000
      8       7.4527      1.98785
      9      13.3436      0.00000
     10      15.0190      0.00000
     11      15.0230      0.00000
     12      15.6760      0.00000
     13      15.7116      0.00000
     14      15.8661      0.00000
     15      17.5659      0.00000
     16      19.2566      0.00000
     17      19.8931      0.00000
     18      19.9259      0.00000
     19      20.0006      0.00000
     20      21.1657      0.00000
     21      21.2043      0.00000
     22      21.4413      0.00000
     23      21.5243      0.00000
     24      23.9024      0.00000
     25      24.1648      0.00000
     26      25.5209      0.00000
     27      25.5482      0.00000
     28      26.3709      0.00000
     29      26.6551      0.00000
     30      27.6410      0.00000
     31      27.6489      0.00000
     32      28.5650      0.00000
     33      28.5702      0.00000
     34      28.6931      0.00000
     35      29.1564      0.00000
     36      29.5495      0.00000
     37      30.4625      0.00000
     38      31.3183      0.00000
     39      32.7591      0.00000
     40      32.7784      0.00000
     41      36.6310      0.00000
     42      37.1396      0.00000
     43      38.3704      0.00000
     44      38.3834      0.00000
     45      38.7708      0.00000
     46      41.4693      0.00000
     47      41.5888      0.00000
     48      41.6019      0.00000
     49      42.5457      0.00000
     50      42.5461      0.00000
     51      42.5476      0.00000
     52      43.9771      0.00000
     53      44.1872      0.00000
     54      44.2880      0.00000
     55      45.8771      0.00000
     56      45.8807      0.00000
     57      46.4738      0.00000
     58      47.8345      0.00000
     59      48.4156      0.00000
     60      48.9427      0.00000
     61      48.9520      0.00000
     62      49.2380      0.00000
     63      49.6524      0.00000
     64      49.6568      0.00000

 k-point    48 :      -0.2500    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.5401      2.00000
      2       1.1548      2.00000
      3       3.8380      2.00000
      4       4.1749      2.00000
      5       5.0075      2.00000
      6       5.5344      2.00000
      7       8.4804      0.01120
      8       9.2452      0.00001
      9      12.1782      0.00000
     10      12.4581      0.00000
     11      14.0714      0.00000
     12      14.6488      0.00000
     13      14.9783      0.00000
     14      15.8408      0.00000
     15      17.2066      0.00000
     16      17.6019      0.00000
     17      19.1336      0.00000
     18      19.3524      0.00000
     19      19.5790      0.00000
     20      20.4491      0.00000
     21      22.6250      0.00000
     22      23.7577      0.00000
     23      23.8442      0.00000
     24      24.3194      0.00000
     25      24.6866      0.00000
     26      24.9749      0.00000
     27      26.1194      0.00000
     28      26.3882      0.00000
     29      26.9174      0.00000
     30      27.2674      0.00000
     31      27.5129      0.00000
     32      28.3537      0.00000
     33      29.3656      0.00000
     34      29.4724      0.00000
     35      29.8524      0.00000
     36      30.7349      0.00000
     37      30.9683      0.00000
     38      31.8913      0.00000
     39      32.2496      0.00000
     40      33.2589      0.00000
     41      35.0423      0.00000
     42      38.9935      0.00000
     43      39.2500      0.00000
     44      39.3059      0.00000
     45      39.7077      0.00000
     46      40.0978      0.00000
     47      40.8998      0.00000
     48      41.1057      0.00000
     49      41.5091      0.00000
     50      42.3963      0.00000
     51      43.2358      0.00000
     52      43.6722      0.00000
     53      44.2416      0.00000
     54      44.7122      0.00000
     55      44.7686      0.00000
     56      46.0836      0.00000
     57      46.2775      0.00000
     58      46.8932      0.00000
     59      47.0751      0.00000
     60      47.6823      0.00000
     61      48.0190      0.00000
     62      49.0379      0.00000
     63      49.3015      0.00000
     64      49.6341      0.00000

 k-point    49 :      -0.0833    0.2500    0.4167
  band No.  band energies     occupation 
      1      -0.9750      2.00000
      2       0.5789      2.00000
      3       3.4153      2.00000
      4       4.9026      2.00000
      5       6.5504      2.00000
      6       7.2403      1.99854
      7       9.1283      0.00002
      8      10.7280      0.00000
      9      11.2248      0.00000
     10      11.4266      0.00000
     11      12.2760      0.00000
     12      13.1982      0.00000
     13      13.5482      0.00000
     14      14.8346      0.00000
     15      15.3655      0.00000
     16      18.9369      0.00000
     17      19.1297      0.00000
     18      19.1882      0.00000
     19      19.9330      0.00000
     20      21.8981      0.00000
     21      22.2822      0.00000
     22      23.0249      0.00000
     23      23.5036      0.00000
     24      24.2210      0.00000
     25      24.4995      0.00000
     26      24.4999      0.00000
     27      25.6228      0.00000
     28      26.5343      0.00000
     29      26.9677      0.00000
     30      28.2589      0.00000
     31      28.8581      0.00000
     32      29.2977      0.00000
     33      30.3567      0.00000
     34      31.2416      0.00000
     35      31.2613      0.00000
     36      31.3139      0.00000
     37      32.1417      0.00000
     38      32.5938      0.00000
     39      34.2579      0.00000
     40      34.3543      0.00000
     41      34.7960      0.00000
     42      37.1873      0.00000
     43      37.7005      0.00000
     44      38.0648      0.00000
     45      38.6746      0.00000
     46      40.0371      0.00000
     47      40.0894      0.00000
     48      40.5427      0.00000
     49      42.2067      0.00000
     50      42.2538      0.00000
     51      42.3362      0.00000
     52      43.8122      0.00000
     53      43.8336      0.00000
     54      43.9740      0.00000
     55      44.1830      0.00000
     56      44.9523      0.00000
     57      46.0389      0.00000
     58      47.6168      0.00000
     59      47.8035      0.00000
     60      47.9439      0.00000
     61      48.4871      0.00000
     62      48.4973      0.00000
     63      49.2431      0.00000
     64      49.4415      0.00000

 k-point    50 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0758      2.00000
      2       1.4725      2.00000
      3       1.5450      2.00000
      4       2.9277      2.00000
      5       6.8891      1.99996
      6       8.2950      0.06943
      7       8.9675      0.00009
      8      10.3655      0.00000
      9      10.7636      0.00000
     10      11.3375      0.00000
     11      12.1454      0.00000
     12      12.7083      0.00000
     13      15.7859      0.00000
     14      15.8477      0.00000
     15      16.3897      0.00000
     16      18.2782      0.00000
     17      18.9069      0.00000
     18      20.8998      0.00000
     19      21.1787      0.00000
     20      21.3939      0.00000
     21      21.7893      0.00000
     22      22.2984      0.00000
     23      22.4225      0.00000
     24      24.9481      0.00000
     25      25.6146      0.00000
     26      25.7013      0.00000
     27      26.0304      0.00000
     28      26.3449      0.00000
     29      27.1836      0.00000
     30      28.3211      0.00000
     31      28.3621      0.00000
     32      28.6249      0.00000
     33      28.6775      0.00000
     34      29.3924      0.00000
     35      30.3369      0.00000
     36      30.4980      0.00000
     37      31.1417      0.00000
     38      32.0889      0.00000
     39      33.0065      0.00000
     40      33.1273      0.00000
     41      36.1567      0.00000
     42      36.2133      0.00000
     43      36.7139      0.00000
     44      36.8732      0.00000
     45      39.5720      0.00000
     46      39.5849      0.00000
     47      39.7293      0.00000
     48      39.8646      0.00000
     49      41.9157      0.00000
     50      43.4431      0.00000
     51      43.6079      0.00000
     52      43.7756      0.00000
     53      44.6732      0.00000
     54      44.8568      0.00000
     55      46.1893      0.00000
     56      46.1922      0.00000
     57      46.4287      0.00000
     58      46.7918      0.00000
     59      46.9771      0.00000
     60      48.0551      0.00000
     61      49.4369      0.00000
     62      49.5952      0.00000
     63      49.6471      0.00000
     64      50.6573      0.00000

 k-point    51 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.6298      2.00000
      2       1.8767      2.00000
      3       2.0921      2.00000
      4       3.3288      2.00000
      5       4.6348      2.00000
      6       6.0628      2.00000
      7       6.7085      1.99999
      8       8.1220      0.33722
      9      13.9657      0.00000
     10      14.2382      0.00000
     11      15.2736      0.00000
     12      15.5553      0.00000
     13      16.2711      0.00000
     14      16.4645      0.00000
     15      16.8585      0.00000
     16      18.7864      0.00000
     17      19.2269      0.00000
     18      19.6415      0.00000
     19      20.2309      0.00000
     20      20.4103      0.00000
     21      20.9693      0.00000
     22      21.4769      0.00000
     23      21.7501      0.00000
     24      23.4454      0.00000
     25      23.5363      0.00000
     26      26.2664      0.00000
     27      26.3754      0.00000
     28      26.4325      0.00000
     29      26.9418      0.00000
     30      27.7207      0.00000
     31      28.4029      0.00000
     32      28.6813      0.00000
     33      28.9951      0.00000
     34      29.4392      0.00000
     35      29.5988      0.00000
     36      30.0583      0.00000
     37      30.8295      0.00000
     38      30.9102      0.00000
     39      31.8870      0.00000
     40      32.0510      0.00000
     41      36.8584      0.00000
     42      37.3133      0.00000
     43      37.3517      0.00000
     44      37.8561      0.00000
     45      39.8450      0.00000
     46      40.0681      0.00000
     47      40.4395      0.00000
     48      41.0603      0.00000
     49      41.9103      0.00000
     50      42.6775      0.00000
     51      42.8737      0.00000
     52      44.3999      0.00000
     53      45.1219      0.00000
     54      45.1594      0.00000
     55      45.8626      0.00000
     56      46.2855      0.00000
     57      46.3746      0.00000
     58      47.0210      0.00000
     59      48.4217      0.00000
     60      48.9121      0.00000
     61      49.0405      0.00000
     62      49.8111      0.00000
     63      50.0725      0.00000
     64      50.1470      0.00000

 k-point    52 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.3680      2.00000
      2       2.8259      2.00000
      3       3.1667      2.00000
      4       3.1702      2.00000
      5       4.1337      2.00000
      6       4.6657      2.00000
      7       4.6691      2.00000
      8       5.5677      2.00000
      9      16.5117      0.00000
     10      16.5460      0.00000
     11      16.8728      0.00000
     12      17.4861      0.00000
     13      17.5133      0.00000
     14      18.4245      0.00000
     15      18.9152      0.00000
     16      19.1588      0.00000
     17      19.1626      0.00000
     18      19.7100      0.00000
     19      19.8352      0.00000
     20      20.2904      0.00000
     21      20.8817      0.00000
     22      21.2664      0.00000
     23      21.2936      0.00000
     24      22.1752      0.00000
     25      23.0010      0.00000
     26      24.1555      0.00000
     27      24.1725      0.00000
     28      24.4525      0.00000
     29      24.5919      0.00000
     30      24.5980      0.00000
     31      24.6762      0.00000
     32      25.1367      0.00000
     33      30.1485      0.00000
     34      30.7023      0.00000
     35      30.8762      0.00000
     36      30.8965      0.00000
     37      32.0776      0.00000
     38      33.3334      0.00000
     39      33.4261      0.00000
     40      33.4402      0.00000
     41      37.6618      0.00000
     42      38.5481      0.00000
     43      38.5506      0.00000
     44      38.5890      0.00000
     45      39.6537      0.00000
     46      39.6776      0.00000
     47      39.7216      0.00000
     48      39.8405      0.00000
     49      40.3449      0.00000
     50      41.0283      0.00000
     51      41.4739      0.00000
     52      41.4746      0.00000
     53      45.8816      0.00000
     54      45.9410      0.00000
     55      46.8898      0.00000
     56      46.8940      0.00000
     57      47.9773      0.00000
     58      48.2309      0.00000
     59      48.5607      0.00000
     60      49.4230      0.00000
     61      49.7519      0.00000
     62      50.3922      0.00000
     63      50.3949      0.00000
     64      50.7176      0.00000

 k-point    53 :      -0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.4463      2.00000
      2       1.9129      2.00000
      3       2.1277      2.00000
      4       3.5616      2.00000
      5       5.1994      2.00000
      6       5.9594      2.00000
      7       6.6081      2.00000
      8       7.3787      1.99418
      9      13.0924      0.00000
     10      14.3943      0.00000
     11      15.3793      0.00000
     12      15.9412      0.00000
     13      16.1942      0.00000
     14      16.7010      0.00000
     15      16.7360      0.00000
     16      18.5623      0.00000
     17      19.4749      0.00000
     18      20.5598      0.00000
     19      20.8276      0.00000
     20      21.1410      0.00000
     21      21.3419      0.00000
     22      21.8523      0.00000
     23      22.1231      0.00000
     24      22.8863      0.00000
     25      23.9023      0.00000
     26      25.4156      0.00000
     27      25.7514      0.00000
     28      25.7881      0.00000
     29      27.0629      0.00000
     30      27.0661      0.00000
     31      27.3013      0.00000
     32      28.0769      0.00000
     33      28.3387      0.00000
     34      28.4860      0.00000
     35      28.8158      0.00000
     36      30.1974      0.00000
     37      30.9188      0.00000
     38      31.5029      0.00000
     39      32.7855      0.00000
     40      32.9529      0.00000
     41      37.3687      0.00000
     42      37.4807      0.00000
     43      38.2008      0.00000
     44      38.3581      0.00000
     45      40.3690      0.00000
     46      40.5624      0.00000
     47      41.0472      0.00000
     48      41.5944      0.00000
     49      42.2473      0.00000
     50      42.9504      0.00000
     51      43.0927      0.00000
     52      43.4366      0.00000
     53      43.9743      0.00000
     54      44.4695      0.00000
     55      45.1187      0.00000
     56      46.5072      0.00000
     57      46.8162      0.00000
     58      47.6693      0.00000
     59      47.7873      0.00000
     60      48.5663      0.00000
     61      49.1411      0.00000
     62      49.1658      0.00000
     63      49.2149      0.00000
     64      49.5052      0.00000

 k-point    54 :      -0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0142      2.00000
      2       1.4847      2.00000
      3       1.5569      2.00000
      4       3.0093      2.00000
      5       7.4734      1.98508
      6       8.1794      0.20508
      7       8.8729      0.00022
      8       9.5800      0.00000
      9      10.0721      0.00000
     10      11.4549      0.00000
     11      12.2721      0.00000
     12      13.6453      0.00000
     13      15.6676      0.00000
     14      15.7423      0.00000
     15      16.3380      0.00000
     16      18.2063      0.00000
     17      18.9836      0.00000
     18      21.0047      0.00000
     19      21.4674      0.00000
     20      21.5571      0.00000
     21      22.6722      0.00000
     22      22.9433      0.00000
     23      23.0919      0.00000
     24      24.5529      0.00000
     25      24.7620      0.00000
     26      24.9145      0.00000
     27      25.0133      0.00000
     28      25.9687      0.00000
     29      27.3735      0.00000
     30      27.5962      0.00000
     31      28.0817      0.00000
     32      28.3911      0.00000
     33      28.4893      0.00000
     34      29.8104      0.00000
     35      31.0223      0.00000
     36      31.2661      0.00000
     37      31.8893      0.00000
     38      32.0378      0.00000
     39      32.1586      0.00000
     40      32.8638      0.00000
     41      35.5485      0.00000
     42      36.5927      0.00000
     43      36.5948      0.00000
     44      37.2859      0.00000
     45      39.6297      0.00000
     46      39.6530      0.00000
     47      40.3942      0.00000
     48      40.7890      0.00000
     49      41.4640      0.00000
     50      42.6643      0.00000
     51      43.6492      0.00000
     52      44.2400      0.00000
     53      45.0369      0.00000
     54      45.4882      0.00000
     55      45.9403      0.00000
     56      46.2823      0.00000
     57      46.2840      0.00000
     58      46.8858      0.00000
     59      47.4809      0.00000
     60      48.8129      0.00000
     61      48.9451      0.00000
     62      48.9696      0.00000
     63      49.0969      0.00000
     64      50.2450      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.391  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 14.391  24.526  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   1.988   0.000  -0.000   5.731   0.000  -0.000
 -0.000  -0.000   0.000   1.988  -0.000   0.000   5.731  -0.000
 -0.000   0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731   0.000  -0.000  16.437   0.000  -0.000
 -0.000  -0.000   0.000   5.731  -0.000   0.000  16.437  -0.000
  0.000   0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.369  -0.832  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.832   0.273   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   1.108  -0.000   0.000  -0.070  -0.000   0.000
  0.000   0.000  -0.000   1.107   0.043  -0.000  -0.071  -0.003
 -0.000   0.000   0.000   0.043   1.103  -0.000  -0.003  -0.070
  0.000   0.000  -0.070   0.000  -0.000   0.005   0.000  -0.000
  0.000  -0.000   0.000  -0.071  -0.003  -0.000   0.005   0.000
  0.000   0.000   0.000  -0.003  -0.070  -0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0161: real time    0.0186
    FORLOC:  cpu time    0.0018: real time    0.0019
    FORNL :  cpu time    0.0164: real time    0.0166
    STRESS:  cpu time    0.2474: real time    0.2499
    FORCOR:  cpu time    0.0424: real time    0.0550
    FORHAR:  cpu time    0.0123: real time    0.0153
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.07576   -98.23691   -97.78704     0.00000    -0.00000     3.04331
  Hartree     0.14577     0.15029     0.14834     0.00000    -0.00000     0.00300
  E(xc)     -34.27912   -34.27178   -34.28509     0.00000     0.00000    -0.08739
  Local       1.42105     1.51281     1.14589     0.00000     0.00000    -3.03493
  n-local    75.66099    75.57078    75.72596     0.10492     0.67393     0.98914
  augment    -4.11836    -4.12612    -4.12230     0.00000     0.00000    -0.04741
  Kinetic    60.00912    60.50309    60.05459    -0.13571    -3.13646     0.06682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05148     0.28696     0.06516     0.00000     0.00000     0.93253
  in kB      -1.25123     6.97415     1.58358     0.00000     0.00000    22.66361
  external pressure =        2.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.012377182
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
    -0.201984593  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.044738323     0.247852870  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.432E-14 0.560E-15 -.427E-15   -.125E-14 -.142E-14 -.861E-15   -.349E-27 -.203E-27 0.632E-27   0.216E-15 0.109E-15 0.992E-16
   0.375E-14 -.459E-14 -.438E-14   -.128E-14 0.190E-14 0.988E-16   0.757E-27 0.660E-27 -.731E-27   0.166E-15 -.114E-15 -.707E-16
   0.108E-13 -.455E-15 -.345E-13   0.120E-14 -.196E-14 0.546E-15   -.347E-26 -.765E-27 0.720E-27   -.211E-15 0.782E-16 -.106E-15
   0.198E-14 0.489E-15 0.511E-14   0.117E-14 0.136E-14 0.165E-15   0.435E-26 -.152E-26 0.467E-27   -.158E-15 -.828E-16 0.695E-16
 -----------------------------------------------------------------------------------------------
   0.208E-13 -.399E-14 -.342E-13   -.160E-15 -.115E-15 -.508E-16   0.129E-26 -.183E-26 0.109E-26   0.129E-16 -.965E-17 -.800E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.000000
     -0.10099      2.01985      2.01985         0.000000     -0.000000      0.000000
      1.91885      0.00000      2.01985        -0.000000      0.000000      0.000000
      2.01985      2.01985      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.95715885 eV

  energy  without entropy=      -14.89633577  energy(sigma->0) =      -14.92674731
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1086203E-06 0.109E-06
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.0000000E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0645


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/  7
  Displacement:        2/  2
  Total:              12/ 14
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0396918604)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333      8.000000
  0.083333  0.250000  0.083333     16.000000
  0.416667  0.083333  0.083333      8.000000
  0.083333  0.416667  0.083333     16.000000
  0.250000  0.250000  0.083333     16.000000
  0.083333  0.250000  0.250000      8.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.250000     16.000000
  0.250000  0.083333  0.416667     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.083333  0.416667  0.416667      8.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000      8.000000
  0.250000  0.416667  0.250000     16.000000
  0.416667  0.416667  0.250000     16.000000
  0.250000  0.416667  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.020629      8.000000
  0.061886  0.020629  0.020629      8.000000
  0.020629  0.061886  0.020629     16.000000
  0.103143  0.020629  0.020629      8.000000
  0.020629  0.103143  0.020629     16.000000
  0.061886  0.061886  0.020629     16.000000
  0.020629  0.061886  0.061886      8.000000
  0.103143  0.061886  0.020629     16.000000
  0.020629  0.103143  0.061886     16.000000
  0.061886  0.020629  0.103143     16.000000
  0.103143  0.103143  0.020629     16.000000
  0.020629  0.103143  0.103143      8.000000
  0.061886  0.061886  0.061886      8.000000
  0.103143  0.061886  0.061886      8.000000
  0.061886  0.103143  0.061886     16.000000
  0.103143  0.103143  0.061886     16.000000
  0.061886  0.103143  0.103143      8.000000
  0.103143  0.103143  0.103143      8.000000
 
    WAVPRE:  cpu time    0.0294: real time    0.0423
    FEWALD:  cpu time    0.0005: real time    0.0005
    GENKIN:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.2657: real time    0.3271
     LOOP+:  cpu time   80.3399: real time   88.7946


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0633
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    6.1960: real time    6.7856
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0106: real time    0.0127
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    6.2617: real time    6.8696

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) :-0.2377203E-01  (-0.1195322E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1545642 magnetization 

 Broyden mixing:
  rms(total) = 0.43677E-01    rms(broyden)= 0.43677E-01
  rms(prec ) = 0.11827E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.45424522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50688134
  PAW double counting   =       565.00974078     -437.24351562
  entropy T*S    EENTRO =        -0.05673149
  eigenvalues    EBANDS =        43.07677798
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.98092879 eV

  energy without entropy =      -14.92419730  energy(sigma->0) =      -14.95256305


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0950
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    2.7888: real time    3.1712
       DOS:  cpu time    0.0035: real time    0.0038
    CHARGE:  cpu time    0.0109: real time    0.0129
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.8878: real time    3.2872

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.3517207E-02  (-0.4581807E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1544379 magnetization 

 Broyden mixing:
  rms(total) = 0.27968E-01    rms(broyden)= 0.27968E-01
  rms(prec ) = 0.74740E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7358
  2.7358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.44551405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50822563
  PAW double counting   =       564.59969559     -436.83323454
  entropy T*S    EENTRO =        -0.05674059
  eigenvalues    EBANDS =        43.07268150
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97741159 eV

  energy without entropy =      -14.92067099  energy(sigma->0) =      -14.94904129


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0924
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    6.8429: real time    7.4730
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0107: real time    0.0127
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    6.9388: real time    7.5867

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) : 0.2464070E-03  (-0.6924462E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542426 magnetization 

 Broyden mixing:
  rms(total) = 0.30060E-02    rms(broyden)= 0.30060E-02
  rms(prec ) = 0.98015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0919
  1.3875  2.7963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.44110161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50832525
  PAW double counting   =       564.07810624     -436.31090364
  entropy T*S    EENTRO =        -0.05683009
  eigenvalues    EBANDS =        43.06796304
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97716518 eV

  energy without entropy =      -14.92033509  energy(sigma->0) =      -14.94875014


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0937
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.0929: real time    3.4862
       DOS:  cpu time    0.0038: real time    0.0040
    CHARGE:  cpu time    0.0105: real time    0.0125
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.1914: real time    3.6015

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.2757781E-03  (-0.2410085E-04)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542323 magnetization 

 Broyden mixing:
  rms(total) = 0.42988E-03    rms(broyden)= 0.42988E-03
  rms(prec ) = 0.99001E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8809
  2.8283  1.1322  1.6821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43960708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50820534
  PAW double counting   =       564.06155370     -436.29399096
  entropy T*S    EENTRO =        -0.05686109
  eigenvalues    EBANDS =        43.06574368
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97744096 eV

  energy without entropy =      -14.92057987  energy(sigma->0) =      -14.94901041


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0949
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    6.9141: real time    7.5358
       DOS:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    6.9994: real time    7.6367

 eigenvalue-minimisations  :  4352
 total energy-change (2. order) :-0.9803989E-05  (-0.1654983E-06)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542323 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43936894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50816588
  PAW double counting   =       564.05213127     -436.28449246
  entropy T*S    EENTRO =        -0.05685996
  eigenvalues    EBANDS =        43.06537908
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97745076 eV

  energy without entropy =      -14.92059080  energy(sigma->0) =      -14.94902078


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6129       2 -72.6143       3 -72.6139       4 -72.6139
 
 
 
 E-fermi :   7.9267     XC(G=0): -10.2003     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9424      2.00000
      2       4.3095      2.00000
      3       4.3344      2.00000
      4       4.3608      2.00000
      5       7.4771      1.97794
      6       7.5049      1.97095
      7       7.5331      1.96170
      8      11.2663      0.00000
      9      11.3005      0.00000
     10      11.3359      0.00000
     11      13.7673      0.00000
     12      13.7739      0.00000
     13      13.7755      0.00000
     14      14.8508      0.00000
     15      14.8944      0.00000
     16      14.9286      0.00000
     17      18.0165      0.00000
     18      18.2646      0.00000
     19      18.2711      0.00000
     20      18.2736      0.00000
     21      20.0719      0.00000
     22      20.0758      0.00000
     23      22.7993      0.00000
     24      22.9940      0.00000
     25      23.0025      0.00000
     26      26.3088      0.00000
     27      26.4654      0.00000
     28      26.4741      0.00000
     29      29.6538      0.00000
     30      32.3155      0.00000
     31      32.3292      0.00000
     32      32.3382      0.00000
     33      33.6024      0.00000
     34      33.9979      0.00000
     35      34.0054      0.00000
     36      34.0577      0.00000
     37      34.0698      0.00000
     38      34.1178      0.00000
     39      34.2575      0.00000
     40      34.3128      0.00000
     41      34.3314      0.00000
     42      39.7001      0.00000
     43      39.7681      0.00000
     44      39.8338      0.00000
     45      41.1952      0.00000
     46      41.2245      0.00000
     47      41.2946      0.00000
     48      41.7193      0.00000
     49      41.7955      0.00000
     50      41.7976      0.00000
     51      42.0685      0.00000
     52      42.5962      0.00000
     53      42.6062      0.00000
     54      42.6589      0.00000
     55      43.9827      0.00000
     56      44.0390      0.00000
     57      44.0989      0.00000
     58      45.3501      0.00000
     59      45.4116      0.00000
     60      45.4755      0.00000
     61      47.0094      0.00000
     62      47.0713      0.00000
     63      47.1165      0.00000
     64      48.2451      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4402      2.00000
      2       1.9982      2.00000
      3       4.8066      2.00000
      4       4.8067      2.00000
      5       7.9538      0.86508
      6       7.9541      0.86349
      7       9.0797      0.00002
      8       9.0803      0.00002
      9      10.6998      0.00000
     10      11.7739      0.00000
     11      12.2194      0.00000
     12      12.2265      0.00000
     13      14.1989      0.00000
     14      15.3628      0.00000
     15      15.8650      0.00000
     16      17.6314      0.00000
     17      17.6328      0.00000
     18      18.0466      0.00000
     19      18.7033      0.00000
     20      19.3245      0.00000
     21      20.9721      0.00000
     22      20.9879      0.00000
     23      21.9505      0.00000
     24      22.8333      0.00000
     25      24.5927      0.00000
     26      25.5909      0.00000
     27      27.1094      0.00000
     28      29.1016      0.00000
     29      29.3804      0.00000
     30      29.3835      0.00000
     31      30.0422      0.00000
     32      30.5560      0.00000
     33      31.5346      0.00000
     34      31.5357      0.00000
     35      32.6970      0.00000
     36      33.9892      0.00000
     37      34.1455      0.00000
     38      34.1529      0.00000
     39      34.5769      0.00000
     40      34.7748      0.00000
     41      36.9323      0.00000
     42      37.5667      0.00000
     43      38.3634      0.00000
     44      38.3726      0.00000
     45      40.8599      0.00000
     46      41.0128      0.00000
     47      41.5431      0.00000
     48      41.5494      0.00000
     49      42.0119      0.00000
     50      42.0205      0.00000
     51      42.1604      0.00000
     52      42.2959      0.00000
     53      43.0599      0.00000
     54      43.0645      0.00000
     55      43.9619      0.00000
     56      44.1617      0.00000
     57      44.6724      0.00000
     58      44.6775      0.00000
     59      45.0459      0.00000
     60      45.5297      0.00000
     61      45.5779      0.00000
     62      46.7208      0.00000
     63      48.3389      0.00000
     64      48.3397      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4427      2.00000
      2       0.0489      2.00000
      3       5.7416      2.00000
      4       5.7419      2.00000
      5       7.1651      1.99902
      6       7.1656      1.99901
      7       8.9151      0.00010
      8       8.9163      0.00010
      9      10.4823      0.00000
     10      10.4831      0.00000
     11      12.6670      0.00000
     12      14.0591      0.00000
     13      14.4110      0.00000
     14      15.0522      0.00000
     15      16.3022      0.00000
     16      16.3471      0.00000
     17      17.6477      0.00000
     18      18.4695      0.00000
     19      19.5542      0.00000
     20      20.7127      0.00000
     21      21.2324      0.00000
     22      21.2422      0.00000
     23      24.1062      0.00000
     24      24.1095      0.00000
     25      25.4124      0.00000
     26      25.4149      0.00000
     27      27.4199      0.00000
     28      27.7023      0.00000
     29      28.1979      0.00000
     30      28.1981      0.00000
     31      28.8445      0.00000
     32      29.2831      0.00000
     33      30.6063      0.00000
     34      31.3064      0.00000
     35      32.0340      0.00000
     36      32.8372      0.00000
     37      33.6224      0.00000
     38      34.2846      0.00000
     39      34.2992      0.00000
     40      35.7684      0.00000
     41      36.7576      0.00000
     42      36.8658      0.00000
     43      37.8917      0.00000
     44      37.9554      0.00000
     45      37.9596      0.00000
     46      39.5507      0.00000
     47      40.1932      0.00000
     48      41.2760      0.00000
     49      41.2772      0.00000
     50      41.9852      0.00000
     51      41.9885      0.00000
     52      42.2869      0.00000
     53      43.1816      0.00000
     54      43.1830      0.00000
     55      44.0998      0.00000
     56      44.1152      0.00000
     57      44.9139      0.00000
     58      45.9203      0.00000
     59      45.9253      0.00000
     60      46.9162      0.00000
     61      48.0874      0.00000
     62      48.0937      0.00000
     63      48.5192      0.00000
     64      48.5910      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9396      2.00000
      2       2.4622      2.00000
      3       2.5019      2.00000
      4       5.2735      2.00000
      5       6.7696      1.99998
      6       8.5121      0.00572
      7       9.4606      0.00000
      8       9.5205      0.00000
      9      11.1518      0.00000
     10      11.2038      0.00000
     11      12.6974      0.00000
     12      12.7022      0.00000
     13      13.6602      0.00000
     14      14.6384      0.00000
     15      16.2785      0.00000
     16      16.5910      0.00000
     17      18.0452      0.00000
     18      18.1218      0.00000
     19      20.9720      0.00000
     20      21.3851      0.00000
     21      21.3976      0.00000
     22      22.2992      0.00000
     23      23.5227      0.00000
     24      23.7564      0.00000
     25      24.0857      0.00000
     26      24.1070      0.00000
     27      26.0799      0.00000
     28      27.3239      0.00000
     29      27.3691      0.00000
     30      28.8294      0.00000
     31      29.7186      0.00000
     32      30.9338      0.00000
     33      31.2463      0.00000
     34      31.5223      0.00000
     35      32.0222      0.00000
     36      32.0528      0.00000
     37      33.4806      0.00000
     38      33.5296      0.00000
     39      35.0986      0.00000
     40      35.2222      0.00000
     41      35.6327      0.00000
     42      35.7336      0.00000
     43      37.9020      0.00000
     44      39.4533      0.00000
     45      39.5545      0.00000
     46      39.6333      0.00000
     47      39.7573      0.00000
     48      40.5090      0.00000
     49      40.6971      0.00000
     50      42.7153      0.00000
     51      42.7393      0.00000
     52      43.3738      0.00000
     53      43.5491      0.00000
     54      44.8115      0.00000
     55      44.8781      0.00000
     56      45.3377      0.00000
     57      45.4199      0.00000
     58      45.5469      0.00000
     59      46.8234      0.00000
     60      47.1811      0.00000
     61      47.2081      0.00000
     62      47.3094      0.00000
     63      48.4533      0.00000
     64      48.9702      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9456      2.00000
      2       0.5409      2.00000
      3       3.4433      2.00000
      4       4.8770      2.00000
      5       6.2373      2.00000
      6       7.6442      1.88800
      7       9.4371      0.00000
      8      10.4290      0.00000
      9      10.7964      0.00000
     10      11.8296      0.00000
     11      12.2159      0.00000
     12      13.4903      0.00000
     13      13.5308      0.00000
     14      14.8645      0.00000
     15      14.9356      0.00000
     16      18.8391      0.00000
     17      18.9782      0.00000
     18      19.2309      0.00000
     19      20.2105      0.00000
     20      21.6401      0.00000
     21      22.1633      0.00000
     22      23.0943      0.00000
     23      23.1835      0.00000
     24      24.4212      0.00000
     25      24.8150      0.00000
     26      25.4813      0.00000
     27      25.6556      0.00000
     28      26.0959      0.00000
     29      26.9163      0.00000
     30      28.3284      0.00000
     31      28.6242      0.00000
     32      29.5293      0.00000
     33      30.2716      0.00000
     34      30.7553      0.00000
     35      31.2847      0.00000
     36      31.7525      0.00000
     37      32.1535      0.00000
     38      32.4239      0.00000
     39      34.3331      0.00000
     40      34.5216      0.00000
     41      34.6604      0.00000
     42      36.8016      0.00000
     43      37.5404      0.00000
     44      38.2776      0.00000
     45      38.3810      0.00000
     46      40.3451      0.00000
     47      40.5294      0.00000
     48      40.7598      0.00000
     49      41.8683      0.00000
     50      42.0079      0.00000
     51      42.4200      0.00000
     52      43.3516      0.00000
     53      43.4275      0.00000
     54      43.8418      0.00000
     55      43.9889      0.00000
     56      45.0695      0.00000
     57      46.5081      0.00000
     58      46.9404      0.00000
     59      47.1201      0.00000
     60      48.0358      0.00000
     61      48.5239      0.00000
     62      49.0857      0.00000
     63      49.5390      0.00000
     64      49.6128      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0434      2.00000
      2       1.4964      2.00000
      3       1.5371      2.00000
      4       2.9746      2.00000
      5       7.1709      1.99896
      6       8.5509      0.00388
      7       8.6065      0.00223
      8       9.9819      0.00000
      9      10.3820      0.00000
     10      11.7531      0.00000
     11      11.7784      0.00000
     12      13.1389      0.00000
     13      15.7377      0.00000
     14      15.7781      0.00000
     15      16.3709      0.00000
     16      18.2401      0.00000
     17      18.9552      0.00000
     18      20.9370      0.00000
     19      21.4223      0.00000
     20      21.4635      0.00000
     21      22.4410      0.00000
     22      22.5261      0.00000
     23      22.8338      0.00000
     24      25.2168      0.00000
     25      25.3292      0.00000
     26      25.3708      0.00000
     27      25.4870      0.00000
     28      25.6110      0.00000
     29      27.6243      0.00000
     30      28.0442      0.00000
     31      28.2154      0.00000
     32      28.2631      0.00000
     33      28.4234      0.00000
     34      29.4194      0.00000
     35      30.7070      0.00000
     36      30.7198      0.00000
     37      31.5377      0.00000
     38      32.3844      0.00000
     39      32.4302      0.00000
     40      32.5878      0.00000
     41      35.8132      0.00000
     42      36.5494      0.00000
     43      36.6851      0.00000
     44      36.7036      0.00000
     45      39.5430      0.00000
     46      39.7177      0.00000
     47      40.1509      0.00000
     48      40.3150      0.00000
     49      41.6608      0.00000
     50      43.1116      0.00000
     51      43.8040      0.00000
     52      43.8522      0.00000
     53      45.7554      0.00000
     54      45.8001      0.00000
     55      45.9033      0.00000
     56      46.2036      0.00000
     57      46.2804      0.00000
     58      46.3989      0.00000
     59      46.5130      0.00000
     60      48.7070      0.00000
     61      49.1807      0.00000
     62      49.3262      0.00000
     63      49.5451      0.00000
     64      50.4668      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4407      2.00000
      2       2.9370      2.00000
      3       2.9639      2.00000
      4       2.9930      2.00000
      5       7.2239      1.99823
      6       7.2565      1.99754
      7       7.2874      1.99666
      8      11.4484      0.00000
      9      11.6457      0.00000
     10      11.6707      0.00000
     11      11.7032      0.00000
     12      15.0597      0.00000
     13      15.0667      0.00000
     14      15.0693      0.00000
     15      16.7298      0.00000
     16      16.7553      0.00000
     17      16.7698      0.00000
     18      18.9302      0.00000
     19      18.9321      0.00000
     20      22.3729      0.00000
     21      22.7783      0.00000
     22      22.7833      0.00000
     23      24.1068      0.00000
     24      24.1303      0.00000
     25      24.1519      0.00000
     26      26.6719      0.00000
     27      26.6802      0.00000
     28      26.7124      0.00000
     29      26.8313      0.00000
     30      26.9164      0.00000
     31      26.9467      0.00000
     32      29.5932      0.00000
     33      29.6169      0.00000
     34      29.6387      0.00000
     35      32.5010      0.00000
     36      32.5782      0.00000
     37      32.6127      0.00000
     38      32.6985      0.00000
     39      33.3101      0.00000
     40      33.3695      0.00000
     41      33.4048      0.00000
     42      39.5467      0.00000
     43      39.9209      0.00000
     44      39.9400      0.00000
     45      40.0064      0.00000
     46      40.1314      0.00000
     47      40.1425      0.00000
     48      40.7088      0.00000
     49      40.7863      0.00000
     50      40.8414      0.00000
     51      42.9201      0.00000
     52      42.9822      0.00000
     53      43.0480      0.00000
     54      45.4167      0.00000
     55      45.4496      0.00000
     56      45.5164      0.00000
     57      46.4953      0.00000
     58      46.8014      0.00000
     59      46.8226      0.00000
     60      46.8710      0.00000
     61      48.5854      0.00000
     62      48.5926      0.00000
     63      48.7436      0.00000
     64      48.7675      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4502      2.00000
      2       1.0312      2.00000
      3       3.9180      2.00000
      4       3.9183      2.00000
      5       5.3827      2.00000
      6       5.3832      2.00000
      7       8.1967      0.12593
      8       9.6092      0.00000
      9      12.5615      0.00000
     10      12.5623      0.00000
     11      13.9832      0.00000
     12      13.9832      0.00000
     13      15.3100      0.00000
     14      15.9205      0.00000
     15      17.2219      0.00000
     16      17.6465      0.00000
     17      18.7805      0.00000
     18      19.2489      0.00000
     19      19.6506      0.00000
     20      19.6561      0.00000
     21      23.4563      0.00000
     22      23.4648      0.00000
     23      23.6598      0.00000
     24      24.2286      0.00000
     25      24.7966      0.00000
     26      24.9841      0.00000
     27      25.8921      0.00000
     28      27.1735      0.00000
     29      27.2002      0.00000
     30      27.3370      0.00000
     31      27.8098      0.00000
     32      28.8005      0.00000
     33      29.1276      0.00000
     34      29.1351      0.00000
     35      30.1207      0.00000
     36      30.9811      0.00000
     37      30.9817      0.00000
     38      31.6703      0.00000
     39      31.6729      0.00000
     40      33.0193      0.00000
     41      35.3691      0.00000
     42      38.8432      0.00000
     43      39.1245      0.00000
     44      39.1327      0.00000
     45      40.1974      0.00000
     46      40.2553      0.00000
     47      40.2634      0.00000
     48      40.6929      0.00000
     49      42.4311      0.00000
     50      42.6156      0.00000
     51      43.1181      0.00000
     52      43.8395      0.00000
     53      43.9268      0.00000
     54      43.9522      0.00000
     55      44.9256      0.00000
     56      45.5576      0.00000
     57      46.6690      0.00000
     58      46.8250      0.00000
     59      46.8542      0.00000
     60      47.0781      0.00000
     61      48.2455      0.00000
     62      48.2473      0.00000
     63      49.3675      0.00000
     64      50.0479      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.5355      2.00000
      2       1.9834      2.00000
      3       2.0239      2.00000
      4       3.4524      2.00000
      5       4.9002      2.00000
      6       6.3026      2.00000
      7       6.3462      2.00000
      8       7.7449      1.72062
      9      13.4986      0.00000
     10      14.7871      0.00000
     11      14.8304      0.00000
     12      16.1115      0.00000
     13      16.1895      0.00000
     14      16.2282      0.00000
     15      16.8040      0.00000
     16      18.6516      0.00000
     17      19.3887      0.00000
     18      20.3629      0.00000
     19      20.4224      0.00000
     20      20.7121      0.00000
     21      21.1158      0.00000
     22      21.7919      0.00000
     23      21.8222      0.00000
     24      23.3133      0.00000
     25      23.5865      0.00000
     26      25.9898      0.00000
     27      26.1786      0.00000
     28      26.2137      0.00000
     29      26.6690      0.00000
     30      27.7024      0.00000
     31      27.7956      0.00000
     32      28.4927      0.00000
     33      28.6719      0.00000
     34      28.7198      0.00000
     35      29.0197      0.00000
     36      30.3980      0.00000
     37      30.7342      0.00000
     38      30.8335      0.00000
     39      32.3929      0.00000
     40      32.4328      0.00000
     41      37.1943      0.00000
     42      37.3724      0.00000
     43      38.0427      0.00000
     44      38.0793      0.00000
     45      40.2860      0.00000
     46      40.4066      0.00000
     47      40.4626      0.00000
     48      41.9059      0.00000
     49      42.3438      0.00000
     50      42.4396      0.00000
     51      42.5334      0.00000
     52      43.9312      0.00000
     53      44.4410      0.00000
     54      45.2450      0.00000
     55      45.6401      0.00000
     56      45.7086      0.00000
     57      46.5818      0.00000
     58      47.8884      0.00000
     59      47.9001      0.00000
     60      48.2307      0.00000
     61      49.1759      0.00000
     62      49.2860      0.00000
     63      49.7311      0.00000
     64      49.7744      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.5145      2.00000
      2       2.9411      2.00000
      3       2.9664      2.00000
      4       2.9974      2.00000
      5       4.4034      2.00000
      6       4.4346      2.00000
      7       4.4605      2.00000
      8       5.8625      2.00000
      9      16.9790      0.00000
     10      17.0131      0.00000
     11      17.0515      0.00000
     12      17.6548      0.00000
     13      17.6664      0.00000
     14      17.6705      0.00000
     15      18.9613      0.00000
     16      18.9687      0.00000
     17      19.3006      0.00000
     18      19.3223      0.00000
     19      19.3366      0.00000
     20      20.2596      0.00000
     21      20.2698      0.00000
     22      21.5725      0.00000
     23      21.5729      0.00000
     24      21.5786      0.00000
     25      22.6223      0.00000
     26      24.1366      0.00000
     27      24.5319      0.00000
     28      24.5428      0.00000
     29      24.5729      0.00000
     30      24.9824      0.00000
     31      25.0303      0.00000
     32      25.0676      0.00000
     33      31.1333      0.00000
     34      31.1646      0.00000
     35      31.1987      0.00000
     36      31.5036      0.00000
     37      31.5108      0.00000
     38      32.8621      0.00000
     39      32.8886      0.00000
     40      32.9064      0.00000
     41      38.2731      0.00000
     42      39.0772      0.00000
     43      39.0907      0.00000
     44      39.1271      0.00000
     45      39.1504      0.00000
     46      39.1674      0.00000
     47      39.1697      0.00000
     48      40.3257      0.00000
     49      40.3919      0.00000
     50      40.4090      0.00000
     51      40.4441      0.00000
     52      40.5165      0.00000
     53      46.5699      0.00000
     54      46.6604      0.00000
     55      46.6641      0.00000
     56      46.6914      0.00000
     57      48.5348      0.00000
     58      48.8419      0.00000
     59      48.8440      0.00000
     60      49.9942      0.00000
     61      50.0214      0.00000
     62      50.1061      0.00000
     63      50.1721      0.00000
     64      50.2405      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4399      2.00000
      2       1.9963      2.00000
      3       4.7897      2.00000
      4       4.8262      2.00000
      5       7.9302      0.98213
      6       7.9779      0.74914
      7       9.0666      0.00002
      8       9.0924      0.00002
      9      10.7002      0.00000
     10      11.7764      0.00000
     11      12.2019      0.00000
     12      12.2378      0.00000
     13      14.2027      0.00000
     14      15.3634      0.00000
     15      15.8671      0.00000
     16      17.6233      0.00000
     17      17.6390      0.00000
     18      18.0444      0.00000
     19      18.7093      0.00000
     20      19.3229      0.00000
     21      20.9750      0.00000
     22      20.9968      0.00000
     23      21.9275      0.00000
     24      22.8263      0.00000
     25      24.5976      0.00000
     26      25.5972      0.00000
     27      27.1170      0.00000
     28      29.1032      0.00000
     29      29.3585      0.00000
     30      29.3972      0.00000
     31      30.0423      0.00000
     32      30.5576      0.00000
     33      31.5107      0.00000
     34      31.5556      0.00000
     35      32.6970      0.00000
     36      33.9887      0.00000
     37      34.1202      0.00000
     38      34.1860      0.00000
     39      34.5785      0.00000
     40      34.7789      0.00000
     41      36.9453      0.00000
     42      37.5469      0.00000
     43      38.3548      0.00000
     44      38.3940      0.00000
     45      40.8485      0.00000
     46      41.0024      0.00000
     47      41.5048      0.00000
     48      41.5773      0.00000
     49      41.9633      0.00000
     50      42.0495      0.00000
     51      42.1804      0.00000
     52      42.2909      0.00000
     53      43.0465      0.00000
     54      43.0966      0.00000
     55      44.0147      0.00000
     56      44.1260      0.00000
     57      44.6645      0.00000
     58      44.6889      0.00000
     59      45.0492      0.00000
     60      45.5238      0.00000
     61      45.5469      0.00000
     62      46.7348      0.00000
     63      48.2930      0.00000
     64      48.3949      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4404      2.00000
      2       0.0451      2.00000
      3       5.7268      2.00000
      4       5.7639      2.00000
      5       7.1403      1.99923
      6       7.1828      1.99882
      7       8.9058      0.00011
      8       8.9304      0.00009
      9      10.4643      0.00000
     10      10.4944      0.00000
     11      12.6737      0.00000
     12      14.0552      0.00000
     13      14.4090      0.00000
     14      15.0599      0.00000
     15      16.3054      0.00000
     16      16.3467      0.00000
     17      17.6433      0.00000
     18      18.4738      0.00000
     19      19.5440      0.00000
     20      20.7165      0.00000
     21      21.2218      0.00000
     22      21.2491      0.00000
     23      24.0887      0.00000
     24      24.1177      0.00000
     25      25.3966      0.00000
     26      25.4303      0.00000
     27      27.4296      0.00000
     28      27.7055      0.00000
     29      28.1756      0.00000
     30      28.2118      0.00000
     31      28.8624      0.00000
     32      29.2699      0.00000
     33      30.6063      0.00000
     34      31.3065      0.00000
     35      32.0350      0.00000
     36      32.8516      0.00000
     37      33.6134      0.00000
     38      34.2790      0.00000
     39      34.3124      0.00000
     40      35.7688      0.00000
     41      36.7841      0.00000
     42      36.8287      0.00000
     43      37.8473      0.00000
     44      37.9656      0.00000
     45      38.0161      0.00000
     46      39.5517      0.00000
     47      40.1923      0.00000
     48      41.2502      0.00000
     49      41.2909      0.00000
     50      41.9537      0.00000
     51      41.9906      0.00000
     52      42.2626      0.00000
     53      43.1866      0.00000
     54      43.2194      0.00000
     55      44.0996      0.00000
     56      44.1141      0.00000
     57      44.9190      0.00000
     58      45.8923      0.00000
     59      45.9263      0.00000
     60      46.9484      0.00000
     61      48.0560      0.00000
     62      48.1299      0.00000
     63      48.5058      0.00000
     64      48.6046      0.00000

 k-point    13 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9393      2.00000
      2       2.4809      2.00000
      3       2.4813      2.00000
      4       5.2761      2.00000
      5       6.7674      1.99998
      6       8.5105      0.00581
      7       9.4909      0.00000
      8       9.4953      0.00000
      9      11.1778      0.00000
     10      11.1785      0.00000
     11      12.6961      0.00000
     12      12.6996      0.00000
     13      13.6640      0.00000
     14      14.6345      0.00000
     15      16.2818      0.00000
     16      16.5855      0.00000
     17      18.0850      0.00000
     18      18.0862      0.00000
     19      20.9740      0.00000
     20      21.3862      0.00000
     21      21.3939      0.00000
     22      22.2933      0.00000
     23      23.5310      0.00000
     24      23.7612      0.00000
     25      24.0855      0.00000
     26      24.0966      0.00000
     27      26.0838      0.00000
     28      27.3401      0.00000
     29      27.3438      0.00000
     30      28.8290      0.00000
     31      29.7202      0.00000
     32      30.9507      0.00000
     33      31.2437      0.00000
     34      31.5046      0.00000
     35      32.0313      0.00000
     36      32.0521      0.00000
     37      33.5021      0.00000
     38      33.5065      0.00000
     39      35.1481      0.00000
     40      35.1686      0.00000
     41      35.5994      0.00000
     42      35.7936      0.00000
     43      37.9009      0.00000
     44      39.4005      0.00000
     45      39.5999      0.00000
     46      39.6514      0.00000
     47      39.7371      0.00000
     48      40.6018      0.00000
     49      40.6091      0.00000
     50      42.7013      0.00000
     51      42.7170      0.00000
     52      43.3936      0.00000
     53      43.5467      0.00000
     54      44.8298      0.00000
     55      44.8341      0.00000
     56      45.3390      0.00000
     57      45.4409      0.00000
     58      45.5532      0.00000
     59      46.8008      0.00000
     60      47.2031      0.00000
     61      47.2508      0.00000
     62      47.2658      0.00000
     63      48.4335      0.00000
     64      49.0313      0.00000

 k-point    14 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9433      2.00000
      2       0.5370      2.00000
      3       3.4454      2.00000
      4       4.8726      2.00000
      5       6.2424      2.00000
      6       7.6415      1.89082
      7       9.4388      0.00000
      8      10.4344      0.00000
      9      10.7941      0.00000
     10      11.8250      0.00000
     11      12.2206      0.00000
     12      13.4947      0.00000
     13      13.5289      0.00000
     14      14.8676      0.00000
     15      14.9255      0.00000
     16      18.8457      0.00000
     17      18.9712      0.00000
     18      19.2345      0.00000
     19      20.2068      0.00000
     20      21.6367      0.00000
     21      22.1694      0.00000
     22      23.0888      0.00000
     23      23.1806      0.00000
     24      24.4295      0.00000
     25      24.8101      0.00000
     26      25.4869      0.00000
     27      25.6434      0.00000
     28      26.1030      0.00000
     29      26.9135      0.00000
     30      28.3260      0.00000
     31      28.6235      0.00000
     32      29.5302      0.00000
     33      30.2614      0.00000
     34      30.7691      0.00000
     35      31.2850      0.00000
     36      31.7467      0.00000
     37      32.1657      0.00000
     38      32.4199      0.00000
     39      34.3220      0.00000
     40      34.5335      0.00000
     41      34.6767      0.00000
     42      36.8104      0.00000
     43      37.5328      0.00000
     44      38.2706      0.00000
     45      38.3902      0.00000
     46      40.3622      0.00000
     47      40.5155      0.00000
     48      40.7740      0.00000
     49      41.8557      0.00000
     50      42.0060      0.00000
     51      42.4266      0.00000
     52      43.2611      0.00000
     53      43.4606      0.00000
     54      43.8142      0.00000
     55      44.0188      0.00000
     56      45.0788      0.00000
     57      46.5201      0.00000
     58      46.9932      0.00000
     59      47.0792      0.00000
     60      48.0232      0.00000
     61      48.5242      0.00000
     62      49.0628      0.00000
     63      49.5449      0.00000
     64      49.6840      0.00000

 k-point    15 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9436      2.00000
      2       0.5367      2.00000
      3       3.4476      2.00000
      4       4.8748      2.00000
      5       6.2398      2.00000
      6       7.6391      1.89331
      7       9.4388      0.00000
      8      10.4345      0.00000
      9      10.7928      0.00000
     10      11.8255      0.00000
     11      12.2186      0.00000
     12      13.4754      0.00000
     13      13.5512      0.00000
     14      14.8613      0.00000
     15      14.9346      0.00000
     16      18.8512      0.00000
     17      18.9660      0.00000
     18      19.2334      0.00000
     19      20.2060      0.00000
     20      21.6400      0.00000
     21      22.1636      0.00000
     22      23.0591      0.00000
     23      23.2144      0.00000
     24      24.4225      0.00000
     25      24.8207      0.00000
     26      25.4760      0.00000
     27      25.6596      0.00000
     28      26.0906      0.00000
     29      26.9171      0.00000
     30      28.3273      0.00000
     31      28.6294      0.00000
     32      29.5239      0.00000
     33      30.2732      0.00000
     34      30.7642      0.00000
     35      31.2920      0.00000
     36      31.7434      0.00000
     37      32.1560      0.00000
     38      32.4148      0.00000
     39      34.3322      0.00000
     40      34.5278      0.00000
     41      34.6673      0.00000
     42      36.8024      0.00000
     43      37.5328      0.00000
     44      38.2743      0.00000
     45      38.3787      0.00000
     46      40.3487      0.00000
     47      40.5413      0.00000
     48      40.7595      0.00000
     49      41.8226      0.00000
     50      42.0457      0.00000
     51      42.4387      0.00000
     52      43.3220      0.00000
     53      43.4280      0.00000
     54      43.8232      0.00000
     55      43.9804      0.00000
     56      45.0920      0.00000
     57      46.5260      0.00000
     58      46.9712      0.00000
     59      47.1127      0.00000
     60      48.0386      0.00000
     61      48.5234      0.00000
     62      49.0702      0.00000
     63      49.5733      0.00000
     64      49.6294      0.00000

 k-point    16 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0458      2.00000
      2       1.5157      2.00000
      3       1.5160      2.00000
      4       2.9703      2.00000
      5       7.1762      1.99890
      6       8.5792      0.00293
      7       8.5795      0.00292
      8       9.9767      0.00000
      9      10.3872      0.00000
     10      11.7662      0.00000
     11      11.7680      0.00000
     12      13.1368      0.00000
     13      15.7579      0.00000
     14      15.7592      0.00000
     15      16.3641      0.00000
     16      18.2405      0.00000
     17      18.9514      0.00000
     18      20.9513      0.00000
     19      21.4366      0.00000
     20      21.4375      0.00000
     21      22.4862      0.00000
     22      22.4866      0.00000
     23      22.8266      0.00000
     24      25.1868      0.00000
     25      25.3376      0.00000
     26      25.4039      0.00000
     27      25.4577      0.00000
     28      25.6304      0.00000
     29      27.6288      0.00000
     30      28.0514      0.00000
     31      28.1839      0.00000
     32      28.2310      0.00000
     33      28.4717      0.00000
     34      29.4219      0.00000
     35      30.7148      0.00000
     36      30.7171      0.00000
     37      31.5392      0.00000
     38      32.4112      0.00000
     39      32.4161      0.00000
     40      32.5633      0.00000
     41      35.8305      0.00000
     42      36.5524      0.00000
     43      36.6909      0.00000
     44      36.7089      0.00000
     45      39.6470      0.00000
     46      39.6543      0.00000
     47      40.1346      0.00000
     48      40.3103      0.00000
     49      41.6563      0.00000
     50      43.1082      0.00000
     51      43.8014      0.00000
     52      43.8081      0.00000
     53      45.6625      0.00000
     54      45.8108      0.00000
     55      45.9776      0.00000
     56      46.2267      0.00000
     57      46.3519      0.00000
     58      46.3802      0.00000
     59      46.4112      0.00000
     60      48.7079      0.00000
     61      49.2553      0.00000
     62      49.2866      0.00000
     63      49.5078      0.00000
     64      50.5169      0.00000

 k-point    17 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.4482      2.00000
      2       1.0270      2.00000
      3       3.9018      2.00000
      4       3.9410      2.00000
      5       5.3594      2.00000
      6       5.3998      2.00000
      7       8.2015      0.12042
      8       9.6064      0.00000
      9      12.5456      0.00000
     10      12.5839      0.00000
     11      13.9618      0.00000
     12      13.9996      0.00000
     13      15.3053      0.00000
     14      15.9283      0.00000
     15      17.2187      0.00000
     16      17.6511      0.00000
     17      18.7792      0.00000
     18      19.2460      0.00000
     19      19.6374      0.00000
     20      19.6637      0.00000
     21      23.4409      0.00000
     22      23.4739      0.00000
     23      23.6752      0.00000
     24      24.2210      0.00000
     25      24.8017      0.00000
     26      24.9841      0.00000
     27      25.8907      0.00000
     28      27.1795      0.00000
     29      27.2064      0.00000
     30      27.3300      0.00000
     31      27.8053      0.00000
     32      28.7854      0.00000
     33      29.1224      0.00000
     34      29.1471      0.00000
     35      30.1199      0.00000
     36      30.9724      0.00000
     37      30.9917      0.00000
     38      31.6643      0.00000
     39      31.6911      0.00000
     40      33.0176      0.00000
     41      35.3686      0.00000
     42      38.8377      0.00000
     43      39.1334      0.00000
     44      39.1444      0.00000
     45      40.1971      0.00000
     46      40.2396      0.00000
     47      40.2649      0.00000
     48      40.6993      0.00000
     49      42.3996      0.00000
     50      42.6346      0.00000
     51      43.1052      0.00000
     52      43.8089      0.00000
     53      43.9427      0.00000
     54      44.0087      0.00000
     55      44.9134      0.00000
     56      45.5532      0.00000
     57      46.7345      0.00000
     58      46.8478      0.00000
     59      46.8594      0.00000
     60      46.9625      0.00000
     61      48.2417      0.00000
     62      48.2469      0.00000
     63      49.3566      0.00000
     64      50.0391      0.00000

 k-point    18 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.5376      2.00000
      2       2.0022      2.00000
      3       2.0027      2.00000
      4       3.4477      2.00000
      5       4.9050      2.00000
      6       6.3253      2.00000
      7       6.3261      2.00000
      8       7.7423      1.72668
      9      13.5026      0.00000
     10      14.8091      0.00000
     11      14.8113      0.00000
     12      16.1145      0.00000
     13      16.2001      0.00000
     14      16.2129      0.00000
     15      16.7959      0.00000
     16      18.6514      0.00000
     17      19.3849      0.00000
     18      20.3984      0.00000
     19      20.4002      0.00000
     20      20.7041      0.00000
     21      21.1251      0.00000
     22      21.7997      0.00000
     23      21.8001      0.00000
     24      23.3165      0.00000
     25      23.5840      0.00000
     26      26.0230      0.00000
     27      26.1768      0.00000
     28      26.1783      0.00000
     29      26.6768      0.00000
     30      27.7530      0.00000
     31      27.7535      0.00000
     32      28.4881      0.00000
     33      28.6902      0.00000
     34      28.7035      0.00000
     35      29.0161      0.00000
     36      30.4013      0.00000
     37      30.7418      0.00000
     38      30.8224      0.00000
     39      32.4070      0.00000
     40      32.4137      0.00000
     41      37.1961      0.00000
     42      37.3779      0.00000
     43      38.0661      0.00000
     44      38.0673      0.00000
     45      40.2892      0.00000
     46      40.4406      0.00000
     47      40.4408      0.00000
     48      41.9049      0.00000
     49      42.3678      0.00000
     50      42.4573      0.00000
     51      42.4833      0.00000
     52      43.9149      0.00000
     53      44.4387      0.00000
     54      45.2724      0.00000
     55      45.6460      0.00000
     56      45.6477      0.00000
     57      46.5794      0.00000
     58      47.8867      0.00000
     59      47.8945      0.00000
     60      48.2426      0.00000
     61      49.1595      0.00000
     62      49.3083      0.00000
     63      49.7466      0.00000
     64      49.7570      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.390  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 14.390  24.526  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   1.988   0.000  -0.000   5.731  -0.000  -0.000
 -0.000  -0.000   0.000   1.988  -0.000  -0.000   5.731  -0.000
 -0.000  -0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731  -0.000  -0.000  16.436  -0.000  -0.000
 -0.000  -0.000  -0.000   5.731  -0.000  -0.000  16.436   0.000
 -0.000  -0.001  -0.000  -0.000   5.731  -0.000   0.000  16.436
 total augmentation occupancy for first ion, spin component:           1
  3.364  -0.831   0.000   0.000   0.050   0.000  -0.000  -0.006
 -0.831   0.273   0.000  -0.000  -0.019   0.000   0.000   0.002
  0.000   0.000   1.107   0.000   0.000  -0.071   0.000  -0.000
  0.000  -0.000   0.000   1.107  -0.000   0.000  -0.071  -0.000
  0.050  -0.019   0.000  -0.000   1.106  -0.000  -0.000  -0.071
  0.000   0.000  -0.071   0.000   0.000   0.005   0.000   0.000
 -0.000   0.000   0.000  -0.071   0.000   0.000   0.005   0.000
 -0.006   0.002  -0.000  -0.000  -0.071   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0104: real time    0.0135
    FORLOC:  cpu time    0.0018: real time    0.0019
    FORNL :  cpu time    0.0062: real time    0.0063
    STRESS:  cpu time    0.0828: real time    0.0843
    FORCOR:  cpu time    0.0423: real time    0.0544
    FORHAR:  cpu time    0.0126: real time    0.0161
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.11287   -98.01598   -98.01598     0.00000     0.00000     0.00000
  Hartree     0.13030     0.15444     0.15444    -0.00000    -0.00000    -0.00000
  E(xc)     -34.26855   -34.26928   -34.26929     0.00000    -0.00000     0.00025
  Local       1.49000     1.36181     1.36181     0.00000     0.00000     0.00000
  n-local    75.54952    74.96135    76.15537     0.43988     0.64321     0.84921
  augment    -4.11383    -4.11394    -4.11394     0.00000     0.00000     0.00001
  Kinetic    60.17851    59.77534    60.53748    -0.19991    -2.84874    -5.50063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03788     0.01661     0.01661     0.00000     0.00000    -0.00000
  in kB       0.92069     0.40376     0.40376     0.00000     0.00000    -0.00000
  external pressure =        0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.039691860     0.247543633  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+01 0.967E-15 0.664E-07   -.123E+01 -.115E-14 -.552E-15   -.560E+00 -.467E-18 -.786E-18   0.227E-04 0.262E-13 -.214E-06
   0.348E+00 -.360E-14 -.413E-14   -.440E+00 0.106E-14 0.843E-16   0.452E-01 -.590E-19 -.135E-18   -.487E-03 -.186E-14 -.394E-06
   -.954E+00 0.290E-16 -.332E-13   0.837E+00 -.703E-16 0.890E-16   0.257E+00 -.280E-18 -.952E-19   0.250E-03 0.302E-14 -.110E-06
   -.954E+00 0.684E-15 0.582E-14   0.837E+00 0.309E-15 0.570E-15   0.257E+00 -.993E-19 -.165E-18   0.250E-03 -.282E-13 0.208E-06
 -----------------------------------------------------------------------------------------------
   0.106E-02 -.192E-14 0.664E-07   0.111E-15 0.146E-15 0.191E-15   -.119E-02 -.905E-18 -.118E-17   0.363E-04 -.877E-15 -.510E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.05000      0.00000      0.00000        -0.233484      0.000000      0.000000
      0.00000      2.01985      2.01985        -0.047325      0.000000      0.000000
      2.01985      0.00000      2.01985         0.140405     -0.000000     -0.000000
      2.01985      2.01985      0.00000         0.140405     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000092     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.97745076 eV

  energy  without entropy=      -14.92059080  energy(sigma->0) =      -14.94902078
 
 d Force =-0.5837089E-02[-0.117E-01, 0.443E-32]  d Energy = 0.2029191E-01-0.261E-01
 d Force =-0.3086372E-01[-0.617E-01,-0.627E-16]  d Ewald  = 0.4519738E-01-0.761E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0663


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/  7
  Displacement:        1/  2
  Total:              13/ 14
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0396918604)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    5     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    6     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     18 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333      8.000000
  0.083333  0.250000  0.083333     16.000000
  0.416667  0.083333  0.083333      8.000000
  0.083333  0.416667  0.083333     16.000000
  0.250000  0.250000  0.083333     16.000000
  0.083333  0.250000  0.250000      8.000000
  0.416667  0.250000  0.083333     16.000000
  0.083333  0.416667  0.250000     16.000000
  0.250000  0.083333  0.416667     16.000000
  0.416667  0.416667  0.083333     16.000000
  0.083333  0.416667  0.416667      8.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000      8.000000
  0.250000  0.416667  0.250000     16.000000
  0.416667  0.416667  0.250000     16.000000
  0.250000  0.416667  0.416667      8.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.020629      8.000000
  0.061886  0.020629  0.020629      8.000000
  0.020629  0.061886  0.020629     16.000000
  0.103143  0.020629  0.020629      8.000000
  0.020629  0.103143  0.020629     16.000000
  0.061886  0.061886  0.020629     16.000000
  0.020629  0.061886  0.061886      8.000000
  0.103143  0.061886  0.020629     16.000000
  0.020629  0.103143  0.061886     16.000000
  0.061886  0.020629  0.103143     16.000000
  0.103143  0.103143  0.020629     16.000000
  0.020629  0.103143  0.103143      8.000000
  0.061886  0.061886  0.061886      8.000000
  0.103143  0.061886  0.061886      8.000000
  0.061886  0.103143  0.061886     16.000000
  0.103143  0.103143  0.061886     16.000000
  0.061886  0.103143  0.103143      8.000000
  0.103143  0.103143  0.103143      8.000000
 
    WAVPRE:  cpu time    0.0518: real time    0.0621
    FEWALD:  cpu time    0.0004: real time    0.0005
    GENKIN:  cpu time    0.0024: real time    0.0024
    ORTHCH:  cpu time    0.2637: real time    0.3260
     LOOP+:  cpu time   26.8447: real time   29.6649


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0633
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    2.7814: real time    3.1632
       DOS:  cpu time    0.0036: real time    0.0038
    CHARGE:  cpu time    0.0108: real time    0.0127
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.8478: real time    3.2474

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.2405346E-02  (-0.1001005E+00)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542671 magnetization 

 Broyden mixing:
  rms(total) = 0.20956E-01    rms(broyden)= 0.20955E-01
  rms(prec ) = 0.70248E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43107052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50846584
  PAW double counting   =       564.03450839     -436.26682654
  entropy T*S    EENTRO =        -0.05702968
  eigenvalues    EBANDS =        43.05511176
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97984630 eV

  energy without entropy =      -14.92281662  energy(sigma->0) =      -14.95133146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0961
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    7.1813: real time    7.8579
       DOS:  cpu time    0.0036: real time    0.0039
    CHARGE:  cpu time    0.0108: real time    0.0132
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    7.2804: real time    7.9751

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.2088257E-02  (-0.6917626E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542383 magnetization 

 Broyden mixing:
  rms(total) = 0.11110E-01    rms(broyden)= 0.11110E-01
  rms(prec ) = 0.30651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8923
  1.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43535699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50834850
  PAW double counting   =       563.94787711     -436.18024996
  entropy T*S    EENTRO =        -0.05689990
  eigenvalues    EBANDS =        43.06129407
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97775805 eV

  energy without entropy =      -14.92085814  energy(sigma->0) =      -14.94930809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0759: real time    0.0918
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    3.4624: real time    3.9136
       DOS:  cpu time    0.0035: real time    0.0038
    CHARGE:  cpu time    0.0119: real time    0.0143
    MIXING:  cpu time    0.0014: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    3.5569: real time    4.0267

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3183883E-03  (-0.2188817E-03)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542372 magnetization 

 Broyden mixing:
  rms(total) = 0.35296E-02    rms(broyden)= 0.35296E-02
  rms(prec ) = 0.75062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7377
  1.2787  2.1967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43901821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50815478
  PAW double counting   =       564.03083983     -436.26321920
  entropy T*S    EENTRO =        -0.05684785
  eigenvalues    EBANDS =        43.06503443
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97743966 eV

  energy without entropy =      -14.92059181  energy(sigma->0) =      -14.94901573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0672: real time    0.0830
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    6.5703: real time    7.2182
       DOS:  cpu time    0.0035: real time    0.0038
    CHARGE:  cpu time    0.0107: real time    0.0128
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    6.6562: real time    7.3226

 eigenvalue-minimisations  :  4224
 total energy-change (2. order) :-0.1415469E-04  (-0.4359573E-05)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542375 magnetization 

 Broyden mixing:
  rms(total) = 0.65364E-03    rms(broyden)= 0.65363E-03
  rms(prec ) = 0.14029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7732
  1.0541  1.6205  2.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43918556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50813880
  PAW double counting   =       564.03835138     -436.27069212
  entropy T*S    EENTRO =        -0.05685971
  eigenvalues    EBANDS =        43.06514486
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97745381 eV

  energy without entropy =      -14.92059411  energy(sigma->0) =      -14.94902396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0637: real time    0.0794
    SETDIJ:  cpu time    0.0019: real time    0.0020
     EDDAV:  cpu time    3.3126: real time    3.7429
       DOS:  cpu time    0.0035: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.3817: real time    3.8281

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6395708E-06  (-0.4205651E-07)
 number of electron      11.9999999 magnetization 
 augmentation part       -0.1542375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81519346
  Ewald energy   TEWEN  =      -294.14470866
  -Hartree energ DENC   =        -0.43918935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.50813119
  PAW double counting   =       564.02516877     -436.25749809
  entropy T*S    EENTRO =        -0.05685996
  eigenvalues    EBANDS =        43.06512924
  atomic energy  EATOM  =       214.15382826
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.97745445 eV

  energy without entropy =      -14.92059449  energy(sigma->0) =      -14.94902447


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.6131       2 -72.6146       3 -72.6142       4 -72.6142
 
 
 
 E-fermi :   7.9267     XC(G=0): -10.2003     alpha+bet :-14.8935


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.9424      2.00000
      2       4.3095      2.00000
      3       4.3344      2.00000
      4       4.3608      2.00000
      5       7.4771      1.97793
      6       7.5049      1.97095
      7       7.5330      1.96171
      8      11.2663      0.00000
      9      11.3004      0.00000
     10      11.3358      0.00000
     11      13.7673      0.00000
     12      13.7739      0.00000
     13      13.7755      0.00000
     14      14.8508      0.00000
     15      14.8944      0.00000
     16      14.9286      0.00000
     17      18.0164      0.00000
     18      18.2646      0.00000
     19      18.2710      0.00000
     20      18.2735      0.00000
     21      20.0719      0.00000
     22      20.0758      0.00000
     23      22.7993      0.00000
     24      22.9939      0.00000
     25      23.0024      0.00000
     26      26.3087      0.00000
     27      26.4653      0.00000
     28      26.4740      0.00000
     29      29.6538      0.00000
     30      32.3155      0.00000
     31      32.3291      0.00000
     32      32.3381      0.00000
     33      33.6024      0.00000
     34      33.9978      0.00000
     35      34.0054      0.00000
     36      34.0576      0.00000
     37      34.0698      0.00000
     38      34.1177      0.00000
     39      34.2575      0.00000
     40      34.3127      0.00000
     41      34.3313      0.00000
     42      39.7001      0.00000
     43      39.7681      0.00000
     44      39.8338      0.00000
     45      41.1951      0.00000
     46      41.2245      0.00000
     47      41.2946      0.00000
     48      41.7193      0.00000
     49      41.7955      0.00000
     50      41.7976      0.00000
     51      42.0684      0.00000
     52      42.5961      0.00000
     53      42.6062      0.00000
     54      42.6589      0.00000
     55      43.9827      0.00000
     56      44.0389      0.00000
     57      44.0989      0.00000
     58      45.3501      0.00000
     59      45.4116      0.00000
     60      45.4754      0.00000
     61      47.0094      0.00000
     62      47.0713      0.00000
     63      47.1165      0.00000
     64      48.2450      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -2.4403      2.00000
      2       1.9982      2.00000
      3       4.8066      2.00000
      4       4.8067      2.00000
      5       7.9538      0.86506
      6       7.9541      0.86347
      7       9.0797      0.00002
      8       9.0803      0.00002
      9      10.6998      0.00000
     10      11.7738      0.00000
     11      12.2194      0.00000
     12      12.2265      0.00000
     13      14.1989      0.00000
     14      15.3627      0.00000
     15      15.8650      0.00000
     16      17.6314      0.00000
     17      17.6328      0.00000
     18      18.0466      0.00000
     19      18.7032      0.00000
     20      19.3244      0.00000
     21      20.9720      0.00000
     22      20.9879      0.00000
     23      21.9504      0.00000
     24      22.8333      0.00000
     25      24.5927      0.00000
     26      25.5908      0.00000
     27      27.1094      0.00000
     28      29.1016      0.00000
     29      29.3804      0.00000
     30      29.3834      0.00000
     31      30.0422      0.00000
     32      30.5559      0.00000
     33      31.5346      0.00000
     34      31.5356      0.00000
     35      32.6970      0.00000
     36      33.9891      0.00000
     37      34.1455      0.00000
     38      34.1529      0.00000
     39      34.5769      0.00000
     40      34.7748      0.00000
     41      36.9323      0.00000
     42      37.5666      0.00000
     43      38.3634      0.00000
     44      38.3726      0.00000
     45      40.8599      0.00000
     46      41.0128      0.00000
     47      41.5431      0.00000
     48      41.5494      0.00000
     49      42.0118      0.00000
     50      42.0204      0.00000
     51      42.1604      0.00000
     52      42.2958      0.00000
     53      43.0598      0.00000
     54      43.0644      0.00000
     55      43.9618      0.00000
     56      44.1616      0.00000
     57      44.6723      0.00000
     58      44.6774      0.00000
     59      45.0459      0.00000
     60      45.5297      0.00000
     61      45.5778      0.00000
     62      46.7207      0.00000
     63      48.3388      0.00000
     64      48.3396      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -1.4427      2.00000
      2       0.0489      2.00000
      3       5.7415      2.00000
      4       5.7419      2.00000
      5       7.1651      1.99902
      6       7.1656      1.99901
      7       8.9151      0.00010
      8       8.9163      0.00010
      9      10.4823      0.00000
     10      10.4831      0.00000
     11      12.6670      0.00000
     12      14.0591      0.00000
     13      14.4109      0.00000
     14      15.0522      0.00000
     15      16.3022      0.00000
     16      16.3471      0.00000
     17      17.6476      0.00000
     18      18.4694      0.00000
     19      19.5542      0.00000
     20      20.7127      0.00000
     21      21.2324      0.00000
     22      21.2422      0.00000
     23      24.1061      0.00000
     24      24.1094      0.00000
     25      25.4124      0.00000
     26      25.4148      0.00000
     27      27.4199      0.00000
     28      27.7023      0.00000
     29      28.1979      0.00000
     30      28.1981      0.00000
     31      28.8444      0.00000
     32      29.2830      0.00000
     33      30.6062      0.00000
     34      31.3064      0.00000
     35      32.0339      0.00000
     36      32.8372      0.00000
     37      33.6224      0.00000
     38      34.2845      0.00000
     39      34.2991      0.00000
     40      35.7685      0.00000
     41      36.7576      0.00000
     42      36.8658      0.00000
     43      37.8917      0.00000
     44      37.9554      0.00000
     45      37.9596      0.00000
     46      39.5507      0.00000
     47      40.1931      0.00000
     48      41.2760      0.00000
     49      41.2772      0.00000
     50      41.9852      0.00000
     51      41.9885      0.00000
     52      42.2869      0.00000
     53      43.1816      0.00000
     54      43.1829      0.00000
     55      44.0998      0.00000
     56      44.1152      0.00000
     57      44.9139      0.00000
     58      45.9202      0.00000
     59      45.9252      0.00000
     60      46.9162      0.00000
     61      48.0874      0.00000
     62      48.0937      0.00000
     63      48.5191      0.00000
     64      48.5909      0.00000

 k-point     4 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -1.9396      2.00000
      2       2.4622      2.00000
      3       2.5018      2.00000
      4       5.2735      2.00000
      5       6.7696      1.99998
      6       8.5121      0.00572
      7       9.4606      0.00000
      8       9.5205      0.00000
      9      11.1518      0.00000
     10      11.2037      0.00000
     11      12.6973      0.00000
     12      12.7022      0.00000
     13      13.6601      0.00000
     14      14.6384      0.00000
     15      16.2785      0.00000
     16      16.5910      0.00000
     17      18.0452      0.00000
     18      18.1217      0.00000
     19      20.9719      0.00000
     20      21.3851      0.00000
     21      21.3976      0.00000
     22      22.2991      0.00000
     23      23.5227      0.00000
     24      23.7563      0.00000
     25      24.0857      0.00000
     26      24.1069      0.00000
     27      26.0799      0.00000
     28      27.3239      0.00000
     29      27.3691      0.00000
     30      28.8293      0.00000
     31      29.7186      0.00000
     32      30.9338      0.00000
     33      31.2462      0.00000
     34      31.5223      0.00000
     35      32.0221      0.00000
     36      32.0528      0.00000
     37      33.4805      0.00000
     38      33.5295      0.00000
     39      35.0986      0.00000
     40      35.2221      0.00000
     41      35.6327      0.00000
     42      35.7336      0.00000
     43      37.9020      0.00000
     44      39.4533      0.00000
     45      39.5545      0.00000
     46      39.6333      0.00000
     47      39.7573      0.00000
     48      40.5089      0.00000
     49      40.6971      0.00000
     50      42.7153      0.00000
     51      42.7392      0.00000
     52      43.3738      0.00000
     53      43.5491      0.00000
     54      44.8115      0.00000
     55      44.8780      0.00000
     56      45.3376      0.00000
     57      45.4198      0.00000
     58      45.5469      0.00000
     59      46.8234      0.00000
     60      47.1811      0.00000
     61      47.2080      0.00000
     62      47.3094      0.00000
     63      48.4532      0.00000
     64      48.9701      0.00000

 k-point     5 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -0.9456      2.00000
      2       0.5408      2.00000
      3       3.4432      2.00000
      4       4.8770      2.00000
      5       6.2373      2.00000
      6       7.6442      1.88800
      7       9.4371      0.00000
      8      10.4290      0.00000
      9      10.7964      0.00000
     10      11.8296      0.00000
     11      12.2159      0.00000
     12      13.4903      0.00000
     13      13.5307      0.00000
     14      14.8645      0.00000
     15      14.9356      0.00000
     16      18.8391      0.00000
     17      18.9781      0.00000
     18      19.2308      0.00000
     19      20.2105      0.00000
     20      21.6400      0.00000
     21      22.1633      0.00000
     22      23.0942      0.00000
     23      23.1835      0.00000
     24      24.4212      0.00000
     25      24.8150      0.00000
     26      25.4812      0.00000
     27      25.6556      0.00000
     28      26.0958      0.00000
     29      26.9162      0.00000
     30      28.3283      0.00000
     31      28.6241      0.00000
     32      29.5293      0.00000
     33      30.2715      0.00000
     34      30.7553      0.00000
     35      31.2846      0.00000
     36      31.7524      0.00000
     37      32.1534      0.00000
     38      32.4239      0.00000
     39      34.3331      0.00000
     40      34.5216      0.00000
     41      34.6604      0.00000
     42      36.8016      0.00000
     43      37.5404      0.00000
     44      38.2776      0.00000
     45      38.3810      0.00000
     46      40.3451      0.00000
     47      40.5294      0.00000
     48      40.7597      0.00000
     49      41.8682      0.00000
     50      42.0078      0.00000
     51      42.4199      0.00000
     52      43.3515      0.00000
     53      43.4275      0.00000
     54      43.8417      0.00000
     55      43.9888      0.00000
     56      45.0695      0.00000
     57      46.5080      0.00000
     58      46.9404      0.00000
     59      47.1201      0.00000
     60      48.0358      0.00000
     61      48.5238      0.00000
     62      49.0857      0.00000
     63      49.5389      0.00000
     64      49.6128      0.00000

 k-point     6 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1       0.0434      2.00000
      2       1.4964      2.00000
      3       1.5371      2.00000
      4       2.9746      2.00000
      5       7.1709      1.99896
      6       8.5510      0.00388
      7       8.6064      0.00223
      8       9.9819      0.00000
      9      10.3820      0.00000
     10      11.7531      0.00000
     11      11.7784      0.00000
     12      13.1388      0.00000
     13      15.7377      0.00000
     14      15.7781      0.00000
     15      16.3709      0.00000
     16      18.2401      0.00000
     17      18.9552      0.00000
     18      20.9370      0.00000
     19      21.4223      0.00000
     20      21.4634      0.00000
     21      22.4410      0.00000
     22      22.5260      0.00000
     23      22.8338      0.00000
     24      25.2168      0.00000
     25      25.3292      0.00000
     26      25.3708      0.00000
     27      25.4870      0.00000
     28      25.6110      0.00000
     29      27.6243      0.00000
     30      28.0442      0.00000
     31      28.2154      0.00000
     32      28.2630      0.00000
     33      28.4234      0.00000
     34      29.4193      0.00000
     35      30.7069      0.00000
     36      30.7197      0.00000
     37      31.5376      0.00000
     38      32.3844      0.00000
     39      32.4301      0.00000
     40      32.5878      0.00000
     41      35.8131      0.00000
     42      36.5494      0.00000
     43      36.6851      0.00000
     44      36.7036      0.00000
     45      39.5429      0.00000
     46      39.7177      0.00000
     47      40.1509      0.00000
     48      40.3150      0.00000
     49      41.6608      0.00000
     50      43.1115      0.00000
     51      43.8040      0.00000
     52      43.8521      0.00000
     53      45.7553      0.00000
     54      45.8000      0.00000
     55      45.9033      0.00000
     56      46.2036      0.00000
     57      46.2804      0.00000
     58      46.3989      0.00000
     59      46.5130      0.00000
     60      48.7069      0.00000
     61      49.1807      0.00000
     62      49.3262      0.00000
     63      49.5450      0.00000
     64      50.4689      0.00000

 k-point     7 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4408      2.00000
      2       2.9370      2.00000
      3       2.9639      2.00000
      4       2.9929      2.00000
      5       7.2239      1.99823
      6       7.2565      1.99754
      7       7.2873      1.99666
      8      11.4484      0.00000
      9      11.6457      0.00000
     10      11.6706      0.00000
     11      11.7032      0.00000
     12      15.0597      0.00000
     13      15.0667      0.00000
     14      15.0692      0.00000
     15      16.7298      0.00000
     16      16.7553      0.00000
     17      16.7697      0.00000
     18      18.9302      0.00000
     19      18.9320      0.00000
     20      22.3729      0.00000
     21      22.7782      0.00000
     22      22.7833      0.00000
     23      24.1068      0.00000
     24      24.1303      0.00000
     25      24.1518      0.00000
     26      26.6719      0.00000
     27      26.6802      0.00000
     28      26.7124      0.00000
     29      26.8313      0.00000
     30      26.9163      0.00000
     31      26.9467      0.00000
     32      29.5931      0.00000
     33      29.6168      0.00000
     34      29.6386      0.00000
     35      32.5011      0.00000
     36      32.5782      0.00000
     37      32.6127      0.00000
     38      32.6985      0.00000
     39      33.3100      0.00000
     40      33.3694      0.00000
     41      33.4048      0.00000
     42      39.5466      0.00000
     43      39.9209      0.00000
     44      39.9400      0.00000
     45      40.0064      0.00000
     46      40.1313      0.00000
     47      40.1425      0.00000
     48      40.7088      0.00000
     49      40.7863      0.00000
     50      40.8414      0.00000
     51      42.9201      0.00000
     52      42.9822      0.00000
     53      43.0480      0.00000
     54      45.4167      0.00000
     55      45.4495      0.00000
     56      45.5164      0.00000
     57      46.4953      0.00000
     58      46.8013      0.00000
     59      46.8225      0.00000
     60      46.8709      0.00000
     61      48.5853      0.00000
     62      48.5917      0.00000
     63      48.7470      0.00000
     64      48.7660      0.00000

 k-point     8 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4502      2.00000
      2       1.0311      2.00000
      3       3.9180      2.00000
      4       3.9182      2.00000
      5       5.3827      2.00000
      6       5.3831      2.00000
      7       8.1967      0.12594
      8       9.6091      0.00000
      9      12.5615      0.00000
     10      12.5623      0.00000
     11      13.9831      0.00000
     12      13.9832      0.00000
     13      15.3100      0.00000
     14      15.9205      0.00000
     15      17.2218      0.00000
     16      17.6465      0.00000
     17      18.7805      0.00000
     18      19.2489      0.00000
     19      19.6506      0.00000
     20      19.6561      0.00000
     21      23.4563      0.00000
     22      23.4647      0.00000
     23      23.6598      0.00000
     24      24.2286      0.00000
     25      24.7966      0.00000
     26      24.9841      0.00000
     27      25.8920      0.00000
     28      27.1735      0.00000
     29      27.2002      0.00000
     30      27.3370      0.00000
     31      27.8098      0.00000
     32      28.8005      0.00000
     33      29.1275      0.00000
     34      29.1351      0.00000
     35      30.1206      0.00000
     36      30.9811      0.00000
     37      30.9817      0.00000
     38      31.6702      0.00000
     39      31.6728      0.00000
     40      33.0193      0.00000
     41      35.3691      0.00000
     42      38.8432      0.00000
     43      39.1245      0.00000
     44      39.1327      0.00000
     45      40.1974      0.00000
     46      40.2553      0.00000
     47      40.2634      0.00000
     48      40.6929      0.00000
     49      42.4310      0.00000
     50      42.6155      0.00000
     51      43.1180      0.00000
     52      43.8395      0.00000
     53      43.9268      0.00000
     54      43.9521      0.00000
     55      44.9255      0.00000
     56      45.5575      0.00000
     57      46.6689      0.00000
     58      46.8249      0.00000
     59      46.8541      0.00000
     60      47.0781      0.00000
     61      48.2455      0.00000
     62      48.2472      0.00000
     63      49.3675      0.00000
     64      50.0478      0.00000

 k-point     9 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1       0.5355      2.00000
      2       1.9835      2.00000
      3       2.0239      2.00000
      4       3.4524      2.00000
      5       4.9001      2.00000
      6       6.3026      2.00000
      7       6.3461      2.00000
      8       7.7449      1.72063
      9      13.4985      0.00000
     10      14.7871      0.00000
     11      14.8303      0.00000
     12      16.1115      0.00000
     13      16.1895      0.00000
     14      16.2282      0.00000
     15      16.8040      0.00000
     16      18.6516      0.00000
     17      19.3887      0.00000
     18      20.3629      0.00000
     19      20.4223      0.00000
     20      20.7121      0.00000
     21      21.1157      0.00000
     22      21.7919      0.00000
     23      21.8222      0.00000
     24      23.3132      0.00000
     25      23.5864      0.00000
     26      25.9897      0.00000
     27      26.1786      0.00000
     28      26.2136      0.00000
     29      26.6690      0.00000
     30      27.7024      0.00000
     31      27.7956      0.00000
     32      28.4926      0.00000
     33      28.6719      0.00000
     34      28.7197      0.00000
     35      29.0197      0.00000
     36      30.3980      0.00000
     37      30.7342      0.00000
     38      30.8334      0.00000
     39      32.3928      0.00000
     40      32.4328      0.00000
     41      37.1943      0.00000
     42      37.3724      0.00000
     43      38.0427      0.00000
     44      38.0792      0.00000
     45      40.2860      0.00000
     46      40.4065      0.00000
     47      40.4626      0.00000
     48      41.9059      0.00000
     49      42.3438      0.00000
     50      42.4396      0.00000
     51      42.5333      0.00000
     52      43.9312      0.00000
     53      44.4410      0.00000
     54      45.2449      0.00000
     55      45.6400      0.00000
     56      45.7085      0.00000
     57      46.5818      0.00000
     58      47.8884      0.00000
     59      47.9001      0.00000
     60      48.2307      0.00000
     61      49.1759      0.00000
     62      49.2859      0.00000
     63      49.7310      0.00000
     64      49.7743      0.00000

 k-point    10 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1       1.5144      2.00000
      2       2.9412      2.00000
      3       2.9664      2.00000
      4       2.9973      2.00000
      5       4.4034      2.00000
      6       4.4346      2.00000
      7       4.4604      2.00000
      8       5.8625      2.00000
      9      16.9790      0.00000
     10      17.0131      0.00000
     11      17.0514      0.00000
     12      17.6548      0.00000
     13      17.6663      0.00000
     14      17.6705      0.00000
     15      18.9613      0.00000
     16      18.9687      0.00000
     17      19.3006      0.00000
     18      19.3223      0.00000
     19      19.3365      0.00000
     20      20.2596      0.00000
     21      20.2698      0.00000
     22      21.5725      0.00000
     23      21.5728      0.00000
     24      21.5786      0.00000
     25      22.6222      0.00000
     26      24.1366      0.00000
     27      24.5318      0.00000
     28      24.5428      0.00000
     29      24.5728      0.00000
     30      24.9824      0.00000
     31      25.0303      0.00000
     32      25.0675      0.00000
     33      31.1333      0.00000
     34      31.1646      0.00000
     35      31.1986      0.00000
     36      31.5035      0.00000
     37      31.5107      0.00000
     38      32.8621      0.00000
     39      32.8885      0.00000
     40      32.9063      0.00000
     41      38.2730      0.00000
     42      39.0772      0.00000
     43      39.0907      0.00000
     44      39.1271      0.00000
     45      39.1504      0.00000
     46      39.1674      0.00000
     47      39.1696      0.00000
     48      40.3257      0.00000
     49      40.3918      0.00000
     50      40.4089      0.00000
     51      40.4440      0.00000
     52      40.5165      0.00000
     53      46.5699      0.00000
     54      46.6604      0.00000
     55      46.6641      0.00000
     56      46.6913      0.00000
     57      48.5347      0.00000
     58      48.8419      0.00000
     59      48.8439      0.00000
     60      49.9941      0.00000
     61      50.0214      0.00000
     62      50.1060      0.00000
     63      50.1735      0.00000
     64      50.2402      0.00000

 k-point    11 :       0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -2.4399      2.00000
      2       1.9963      2.00000
      3       4.7897      2.00000
      4       4.8262      2.00000
      5       7.9303      0.98195
      6       7.9779      0.74929
      7       9.0666      0.00002
      8       9.0923      0.00002
      9      10.7002      0.00000
     10      11.7764      0.00000
     11      12.2019      0.00000
     12      12.2378      0.00000
     13      14.2027      0.00000
     14      15.3634      0.00000
     15      15.8671      0.00000
     16      17.6233      0.00000
     17      17.6389      0.00000
     18      18.0444      0.00000
     19      18.7093      0.00000
     20      19.3228      0.00000
     21      20.9750      0.00000
     22      20.9967      0.00000
     23      21.9275      0.00000
     24      22.8263      0.00000
     25      24.5975      0.00000
     26      25.5972      0.00000
     27      27.1170      0.00000
     28      29.1032      0.00000
     29      29.3585      0.00000
     30      29.3972      0.00000
     31      30.0423      0.00000
     32      30.5575      0.00000
     33      31.5107      0.00000
     34      31.5555      0.00000
     35      32.6970      0.00000
     36      33.9886      0.00000
     37      34.1201      0.00000
     38      34.1860      0.00000
     39      34.5785      0.00000
     40      34.7790      0.00000
     41      36.9453      0.00000
     42      37.5469      0.00000
     43      38.3547      0.00000
     44      38.3940      0.00000
     45      40.8484      0.00000
     46      41.0024      0.00000
     47      41.5048      0.00000
     48      41.5773      0.00000
     49      41.9632      0.00000
     50      42.0494      0.00000
     51      42.1803      0.00000
     52      42.2909      0.00000
     53      43.0464      0.00000
     54      43.0966      0.00000
     55      44.0146      0.00000
     56      44.1259      0.00000
     57      44.6644      0.00000
     58      44.6888      0.00000
     59      45.0491      0.00000
     60      45.5237      0.00000
     61      45.5469      0.00000
     62      46.7348      0.00000
     63      48.2929      0.00000
     64      48.3949      0.00000

 k-point    12 :       0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -1.4404      2.00000
      2       0.0451      2.00000
      3       5.7268      2.00000
      4       5.7639      2.00000
      5       7.1403      1.99923
      6       7.1828      1.99882
      7       8.9058      0.00011
      8       8.9303      0.00009
      9      10.4643      0.00000
     10      10.4943      0.00000
     11      12.6737      0.00000
     12      14.0551      0.00000
     13      14.4090      0.00000
     14      15.0598      0.00000
     15      16.3054      0.00000
     16      16.3467      0.00000
     17      17.6433      0.00000
     18      18.4738      0.00000
     19      19.5439      0.00000
     20      20.7165      0.00000
     21      21.2218      0.00000
     22      21.2490      0.00000
     23      24.0887      0.00000
     24      24.1176      0.00000
     25      25.3966      0.00000
     26      25.4303      0.00000
     27      27.4295      0.00000
     28      27.7054      0.00000
     29      28.1756      0.00000
     30      28.2117      0.00000
     31      28.8623      0.00000
     32      29.2699      0.00000
     33      30.6063      0.00000
     34      31.3065      0.00000
     35      32.0349      0.00000
     36      32.8515      0.00000
     37      33.6134      0.00000
     38      34.2789      0.00000
     39      34.3123      0.00000
     40      35.7688      0.00000
     41      36.7841      0.00000
     42      36.8286      0.00000
     43      37.8472      0.00000
     44      37.9656      0.00000
     45      38.0161      0.00000
     46      39.5518      0.00000
     47      40.1922      0.00000
     48      41.2502      0.00000
     49      41.2909      0.00000
     50      41.9536      0.00000
     51      41.9906      0.00000
     52      42.2625      0.00000
     53      43.1865      0.00000
     54      43.2194      0.00000
     55      44.0995      0.00000
     56      44.1141      0.00000
     57      44.9190      0.00000
     58      45.8922      0.00000
     59      45.9262      0.00000
     60      46.9484      0.00000
     61      48.0560      0.00000
     62      48.1299      0.00000
     63      48.5057      0.00000
     64      48.6046      0.00000

 k-point    13 :       0.0833    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9393      2.00000
      2       2.4809      2.00000
      3       2.4813      2.00000
      4       5.2761      2.00000
      5       6.7674      1.99998
      6       8.5104      0.00581
      7       9.4908      0.00000
      8       9.4953      0.00000
      9      11.1778      0.00000
     10      11.1784      0.00000
     11      12.6961      0.00000
     12      12.6996      0.00000
     13      13.6640      0.00000
     14      14.6345      0.00000
     15      16.2818      0.00000
     16      16.5855      0.00000
     17      18.0850      0.00000
     18      18.0862      0.00000
     19      20.9740      0.00000
     20      21.3862      0.00000
     21      21.3938      0.00000
     22      22.2933      0.00000
     23      23.5310      0.00000
     24      23.7612      0.00000
     25      24.0855      0.00000
     26      24.0965      0.00000
     27      26.0838      0.00000
     28      27.3401      0.00000
     29      27.3438      0.00000
     30      28.8289      0.00000
     31      29.7202      0.00000
     32      30.9507      0.00000
     33      31.2437      0.00000
     34      31.5045      0.00000
     35      32.0313      0.00000
     36      32.0520      0.00000
     37      33.5020      0.00000
     38      33.5064      0.00000
     39      35.1481      0.00000
     40      35.1685      0.00000
     41      35.5994      0.00000
     42      35.7936      0.00000
     43      37.9008      0.00000
     44      39.4004      0.00000
     45      39.5998      0.00000
     46      39.6514      0.00000
     47      39.7371      0.00000
     48      40.6017      0.00000
     49      40.6091      0.00000
     50      42.7012      0.00000
     51      42.7170      0.00000
     52      43.3935      0.00000
     53      43.5467      0.00000
     54      44.8298      0.00000
     55      44.8341      0.00000
     56      45.3389      0.00000
     57      45.4408      0.00000
     58      45.5531      0.00000
     59      46.8007      0.00000
     60      47.2030      0.00000
     61      47.2508      0.00000
     62      47.2658      0.00000
     63      48.4334      0.00000
     64      49.0313      0.00000

 k-point    14 :       0.0833    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.9433      2.00000
      2       0.5370      2.00000
      3       3.4454      2.00000
      4       4.8726      2.00000
      5       6.2424      2.00000
      6       7.6415      1.89082
      7       9.4388      0.00000
      8      10.4344      0.00000
      9      10.7941      0.00000
     10      11.8250      0.00000
     11      12.2206      0.00000
     12      13.4947      0.00000
     13      13.5288      0.00000
     14      14.8676      0.00000
     15      14.9255      0.00000
     16      18.8456      0.00000
     17      18.9711      0.00000
     18      19.2344      0.00000
     19      20.2068      0.00000
     20      21.6366      0.00000
     21      22.1694      0.00000
     22      23.0887      0.00000
     23      23.1806      0.00000
     24      24.4295      0.00000
     25      24.8101      0.00000
     26      25.4869      0.00000
     27      25.6434      0.00000
     28      26.1029      0.00000
     29      26.9134      0.00000
     30      28.3260      0.00000
     31      28.6235      0.00000
     32      29.5301      0.00000
     33      30.2614      0.00000
     34      30.7691      0.00000
     35      31.2849      0.00000
     36      31.7466      0.00000
     37      32.1656      0.00000
     38      32.4198      0.00000
     39      34.3219      0.00000
     40      34.5335      0.00000
     41      34.6767      0.00000
     42      36.8103      0.00000
     43      37.5329      0.00000
     44      38.2706      0.00000
     45      38.3901      0.00000
     46      40.3622      0.00000
     47      40.5155      0.00000
     48      40.7739      0.00000
     49      41.8556      0.00000
     50      42.0060      0.00000
     51      42.4266      0.00000
     52      43.2610      0.00000
     53      43.4605      0.00000
     54      43.8141      0.00000
     55      44.0188      0.00000
     56      45.0788      0.00000
     57      46.5200      0.00000
     58      46.9931      0.00000
     59      47.0791      0.00000
     60      48.0231      0.00000
     61      48.5241      0.00000
     62      49.0627      0.00000
     63      49.5448      0.00000
     64      49.6840      0.00000

 k-point    15 :       0.2500    0.0833    0.4167
  band No.  band energies     occupation 
      1      -0.9436      2.00000
      2       0.5366      2.00000
      3       3.4476      2.00000
      4       4.8748      2.00000
      5       6.2398      2.00000
      6       7.6390      1.89332
      7       9.4388      0.00000
      8      10.4345      0.00000
      9      10.7928      0.00000
     10      11.8255      0.00000
     11      12.2186      0.00000
     12      13.4754      0.00000
     13      13.5512      0.00000
     14      14.8613      0.00000
     15      14.9346      0.00000
     16      18.8512      0.00000
     17      18.9659      0.00000
     18      19.2334      0.00000
     19      20.2059      0.00000
     20      21.6400      0.00000
     21      22.1636      0.00000
     22      23.0591      0.00000
     23      23.2143      0.00000
     24      24.4225      0.00000
     25      24.8206      0.00000
     26      25.4759      0.00000
     27      25.6595      0.00000
     28      26.0905      0.00000
     29      26.9170      0.00000
     30      28.3272      0.00000
     31      28.6294      0.00000
     32      29.5239      0.00000
     33      30.2731      0.00000
     34      30.7642      0.00000
     35      31.2919      0.00000
     36      31.7434      0.00000
     37      32.1559      0.00000
     38      32.4148      0.00000
     39      34.3322      0.00000
     40      34.5278      0.00000
     41      34.6673      0.00000
     42      36.8023      0.00000
     43      37.5327      0.00000
     44      38.2743      0.00000
     45      38.3787      0.00000
     46      40.3487      0.00000
     47      40.5413      0.00000
     48      40.7595      0.00000
     49      41.8226      0.00000
     50      42.0457      0.00000
     51      42.4386      0.00000
     52      43.3220      0.00000
     53      43.4280      0.00000
     54      43.8231      0.00000
     55      43.9803      0.00000
     56      45.0919      0.00000
     57      46.5259      0.00000
     58      46.9711      0.00000
     59      47.1126      0.00000
     60      48.0386      0.00000
     61      48.5233      0.00000
     62      49.0702      0.00000
     63      49.5732      0.00000
     64      49.6294      0.00000

 k-point    16 :       0.0833    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.0458      2.00000
      2       1.5157      2.00000
      3       1.5160      2.00000
      4       2.9703      2.00000
      5       7.1762      1.99890
      6       8.5792      0.00293
      7       8.5795      0.00292
      8       9.9767      0.00000
      9      10.3872      0.00000
     10      11.7661      0.00000
     11      11.7679      0.00000
     12      13.1368      0.00000
     13      15.7579      0.00000
     14      15.7592      0.00000
     15      16.3640      0.00000
     16      18.2405      0.00000
     17      18.9514      0.00000
     18      20.9512      0.00000
     19      21.4366      0.00000
     20      21.4375      0.00000
     21      22.4862      0.00000
     22      22.4866      0.00000
     23      22.8265      0.00000
     24      25.1868      0.00000
     25      25.3375      0.00000
     26      25.4039      0.00000
     27      25.4577      0.00000
     28      25.6304      0.00000
     29      27.6287      0.00000
     30      28.0514      0.00000
     31      28.1839      0.00000
     32      28.2310      0.00000
     33      28.4717      0.00000
     34      29.4218      0.00000
     35      30.7147      0.00000
     36      30.7171      0.00000
     37      31.5391      0.00000
     38      32.4111      0.00000
     39      32.4160      0.00000
     40      32.5633      0.00000
     41      35.8305      0.00000
     42      36.5524      0.00000
     43      36.6909      0.00000
     44      36.7089      0.00000
     45      39.6470      0.00000
     46      39.6543      0.00000
     47      40.1346      0.00000
     48      40.3103      0.00000
     49      41.6563      0.00000
     50      43.1081      0.00000
     51      43.8014      0.00000
     52      43.8081      0.00000
     53      45.6624      0.00000
     54      45.8107      0.00000
     55      45.9776      0.00000
     56      46.2267      0.00000
     57      46.3518      0.00000
     58      46.3802      0.00000
     59      46.4111      0.00000
     60      48.7079      0.00000
     61      49.2552      0.00000
     62      49.2866      0.00000
     63      49.5077      0.00000
     64      50.5172      0.00000

 k-point    17 :       0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -0.4482      2.00000
      2       1.0270      2.00000
      3       3.9018      2.00000
      4       3.9410      2.00000
      5       5.3594      2.00000
      6       5.3998      2.00000
      7       8.2014      0.12043
      8       9.6064      0.00000
      9      12.5456      0.00000
     10      12.5838      0.00000
     11      13.9618      0.00000
     12      13.9995      0.00000
     13      15.3053      0.00000
     14      15.9283      0.00000
     15      17.2187      0.00000
     16      17.6511      0.00000
     17      18.7792      0.00000
     18      19.2459      0.00000
     19      19.6374      0.00000
     20      19.6636      0.00000
     21      23.4409      0.00000
     22      23.4738      0.00000
     23      23.6752      0.00000
     24      24.2210      0.00000
     25      24.8016      0.00000
     26      24.9841      0.00000
     27      25.8907      0.00000
     28      27.1795      0.00000
     29      27.2063      0.00000
     30      27.3300      0.00000
     31      27.8053      0.00000
     32      28.7854      0.00000
     33      29.1223      0.00000
     34      29.1470      0.00000
     35      30.1199      0.00000
     36      30.9724      0.00000
     37      30.9917      0.00000
     38      31.6643      0.00000
     39      31.6910      0.00000
     40      33.0176      0.00000
     41      35.3686      0.00000
     42      38.8377      0.00000
     43      39.1334      0.00000
     44      39.1443      0.00000
     45      40.1971      0.00000
     46      40.2396      0.00000
     47      40.2648      0.00000
     48      40.6993      0.00000
     49      42.3996      0.00000
     50      42.6346      0.00000
     51      43.1052      0.00000
     52      43.8089      0.00000
     53      43.9426      0.00000
     54      44.0087      0.00000
     55      44.9133      0.00000
     56      45.5531      0.00000
     57      46.7344      0.00000
     58      46.8477      0.00000
     59      46.8593      0.00000
     60      46.9625      0.00000
     61      48.2416      0.00000
     62      48.2469      0.00000
     63      49.3566      0.00000
     64      50.0451      0.00000

 k-point    18 :       0.2500    0.4167    0.4167
  band No.  band energies     occupation 
      1       0.5375      2.00000
      2       2.0022      2.00000
      3       2.0027      2.00000
      4       3.4477      2.00000
      5       4.9050      2.00000
      6       6.3253      2.00000
      7       6.3261      2.00000
      8       7.7423      1.72669
      9      13.5026      0.00000
     10      14.8090      0.00000
     11      14.8113      0.00000
     12      16.1144      0.00000
     13      16.2001      0.00000
     14      16.2129      0.00000
     15      16.7958      0.00000
     16      18.6514      0.00000
     17      19.3849      0.00000
     18      20.3983      0.00000
     19      20.4002      0.00000
     20      20.7041      0.00000
     21      21.1250      0.00000
     22      21.7996      0.00000
     23      21.8001      0.00000
     24      23.3164      0.00000
     25      23.5840      0.00000
     26      26.0230      0.00000
     27      26.1768      0.00000
     28      26.1782      0.00000
     29      26.6768      0.00000
     30      27.7530      0.00000
     31      27.7535      0.00000
     32      28.4880      0.00000
     33      28.6901      0.00000
     34      28.7034      0.00000
     35      29.0161      0.00000
     36      30.4012      0.00000
     37      30.7418      0.00000
     38      30.8223      0.00000
     39      32.4070      0.00000
     40      32.4136      0.00000
     41      37.1961      0.00000
     42      37.3779      0.00000
     43      38.0660      0.00000
     44      38.0673      0.00000
     45      40.2892      0.00000
     46      40.4405      0.00000
     47      40.4407      0.00000
     48      41.9049      0.00000
     49      42.3678      0.00000
     50      42.4573      0.00000
     51      42.4833      0.00000
     52      43.9149      0.00000
     53      44.4387      0.00000
     54      45.2723      0.00000
     55      45.6460      0.00000
     56      45.6476      0.00000
     57      46.5793      0.00000
     58      47.8866      0.00000
     59      47.8944      0.00000
     60      48.2426      0.00000
     61      49.1595      0.00000
     62      49.3083      0.00000
     63      49.7465      0.00000
     64      49.7569      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.444  14.390  -0.000   0.000   0.000  -0.000   0.000   0.001
 14.390  24.526  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000  -0.000
  0.000   0.000  -0.000   1.988  -0.000  -0.000   5.731  -0.000
  0.000   0.000  -0.000  -0.000   1.988  -0.000  -0.000   5.731
 -0.000  -0.000   5.731  -0.000  -0.000  16.436  -0.000  -0.000
  0.000   0.000  -0.000   5.731  -0.000  -0.000  16.436  -0.000
  0.001   0.001  -0.000  -0.000   5.731  -0.000  -0.000  16.436
 total augmentation occupancy for first ion, spin component:           1
  3.364  -0.831  -0.000  -0.000  -0.050   0.000   0.000   0.006
 -0.831   0.273  -0.000   0.000   0.019  -0.000   0.000  -0.002
 -0.000  -0.000   1.107   0.000   0.000  -0.071   0.000   0.000
 -0.000   0.000   0.000   1.107   0.000   0.000  -0.071  -0.000
 -0.050   0.019   0.000   0.000   1.106   0.000   0.000  -0.071
  0.000  -0.000  -0.071   0.000   0.000   0.005   0.000   0.000
  0.000   0.000   0.000  -0.071  -0.000   0.000   0.005   0.000
  0.006  -0.002   0.000   0.000  -0.071   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0109: real time    0.0131
    FORLOC:  cpu time    0.0013: real time    0.0013
    FORNL :  cpu time    0.0060: real time    0.0061
    STRESS:  cpu time    0.0830: real time    0.0844
    FORCOR:  cpu time    0.0418: real time    0.0546
    FORHAR:  cpu time    0.0114: real time    0.0152
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81519    -0.81519    -0.81519
  Ewald     -98.11287   -98.01598   -98.01598    -0.00000     0.00000     0.00000
  Hartree     0.13030     0.15443     0.15443    -0.00000    -0.00000    -0.00000
  E(xc)     -34.26836   -34.26915   -34.26915     0.00000    -0.00000     0.00000
  Local       1.48992     1.36158     1.36158    -0.00000     0.00000    -0.00000
  n-local    75.55004    74.96199    76.15600     0.43988     0.64320     0.84918
  augment    -4.11391    -4.11402    -4.11402    -0.00000     0.00000    -0.00000
  Kinetic    60.17853    59.77539    60.53749    -0.19991    -2.84874    -5.50067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.03846     0.01710     0.01710     0.00000    -0.00000    -0.00000
  in kB       0.93469     0.41555     0.41555     0.00000    -0.00000    -0.00000
  external pressure =        0.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       65.92
      direct lattice vectors                 reciprocal lattice vectors
     4.039691860  0.000000000  0.000000000     0.247543633  0.000000000  0.000000000
     0.000000000  4.039691860  0.000000000     0.000000000  0.247543633  0.000000000
     0.000000000  0.000000000  4.039691860     0.000000000  0.000000000  0.247543633

  length of vectors
     4.039691860  4.039691860  4.039691860     0.247543633  0.247543633  0.247543633


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.156E+01 0.337E-15 -.665E-07   0.123E+01 -.116E-14 -.344E-15   0.559E+00 0.869E-18 0.289E-18   -.936E-04 -.132E-16 -.204E-08
   -.349E+00 -.330E-14 -.374E-14   0.440E+00 0.106E-14 0.802E-16   -.445E-01 0.273E-18 -.783E-18   0.720E-03 -.214E-16 0.273E-09
   0.954E+00 0.810E-15 -.334E-13   -.837E+00 -.744E-16 -.114E-15   -.257E+00 0.154E-18 -.366E-18   -.274E-03 0.223E-16 0.852E-09
   0.954E+00 0.155E-14 0.584E-14   -.837E+00 0.320E-15 0.569E-15   -.257E+00 0.906E-19 -.219E-18   -.274E-03 0.808E-17 0.943E-11
 -----------------------------------------------------------------------------------------------
   -.371E-03 -.596E-15 -.665E-07   0.222E-15 0.146E-15 0.191E-15   0.316E-03 0.139E-17 -.108E-17   0.778E-04 -.421E-17 -.901E-09
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.05000      0.00000      0.00000         0.233559      0.000000      0.000000
      0.00000      2.01985      2.01985         0.047227     -0.000000     -0.000000
      2.01985      0.00000      2.01985        -0.140393     -0.000000     -0.000000
      2.01985      2.01985      0.00000        -0.140393     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000023     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.97745445 eV

  energy  without entropy=      -14.92059449  energy(sigma->0) =      -14.94902447
 
 d Force =-0.3781838E-05[-0.234E-01, 0.233E-01]  d Energy = 0.3690838E-05-0.747E-05
 d Force = 0.2081668E-15[-0.123E+00, 0.123E+00]  d Ewald  =-0.5684342E-13 0.568E-13


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0653


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/  7
  Displacement:        2/  2
  Total:              14/ 14


--------------------------------------------------------------------------------------------------------



  ELASTIC MODULI  (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX         969.8147    685.4621    685.4621      0.0000      0.0000      0.0000
 YY         685.4784    969.8180    685.4784     -0.0000     -0.0000      0.0000
 ZZ         684.9960    684.9960    969.4882      0.0000     -0.0000      0.0000
 XY           0.0027     -0.0039      0.0384    453.2177      0.0000      0.0000
 YZ           0.0149      0.0150      0.0112      0.0000    453.2434      0.0000
 ZX           0.0255      0.0481      0.0261      0.0000      0.0000    453.2673
 --------------------------------------------------------------------------------


  SYMMETRIZED ELASTIC MODULI (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX         969.7070    685.3121    685.3121      0.0000      0.0000     -0.0000
 YY         685.3121    969.7070    685.3121      0.0000      0.0000      0.0000
 ZZ         685.3121    685.3121    969.7070      0.0000     -0.0000     -0.0000
 XY           0.0000      0.0000      0.0000    453.2428      0.0000      0.0000
 YZ           0.0000      0.0000     -0.0000      0.0000    453.2428      0.0000
 ZX          -0.0000      0.0000     -0.0000      0.0000      0.0000    453.2428
 --------------------------------------------------------------------------------

 INTERNAL STRAIN TENSORS FROM STRAINED CELLS
 ============================================

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000     0.00000    -0.00000
  z     0.00000     0.00000     0.00000    -0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000     0.00000    -0.00000    -0.00000     0.00000     0.00000
  y    -0.00000     0.00000     0.00000    -0.00000    -0.00000     0.00000
  z    -0.00000     0.00000    -0.00000    -0.00000    -0.00000    -0.00000

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x    -0.00000     0.00000    -0.00000    -0.00000    -0.00000    -0.00000
  y    -0.00000    -0.00000     0.00000    -0.00000    -0.00000     0.00000
  z    -0.00000    -0.00000    -0.00000     0.00000     0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000     0.00000     0.00000     0.00000    -0.00000
  y     0.00000     0.00000    -0.00000     0.00000     0.00000     0.00000
  z     0.00000    -0.00000     0.00000     0.00000    -0.00000    -0.00000
 
 INTERNAL STRAIN TENSORS FROM DISPLACED ATOMS
 ============================================

 INTERNAL STRAIN TENSOR FOR ION    1 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  y    -0.00000     0.00000    -0.00000    -0.00000     0.00000    -0.00000
  z    -0.00000    -0.00000     0.00000    -0.00000    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    2 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  y    -0.00000     0.00000    -0.00000    -0.00000     0.00000    -0.00000
  z    -0.00000    -0.00000     0.00000    -0.00000    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    3 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  y    -0.00000     0.00000    -0.00000    -0.00000     0.00000    -0.00000
  z    -0.00000    -0.00000     0.00000    -0.00000    -0.00000     0.00000

 INTERNAL STRAIN TENSOR FOR ION    4 for displacements in x,y,z  (eV/Angst):
          X           Y           Z          XY          YZ          ZX
  --------------------------------------------------------------------------------
  x     0.00000    -0.00000    -0.00000     0.00000    -0.00000    -0.00000
  y    -0.00000     0.00000    -0.00000    -0.00000     0.00000    -0.00000
  z    -0.00000    -0.00000     0.00000    -0.00000    -0.00000     0.00000


--------------------------------------------------------------------------------------------------------


 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   10.086680 THz    63.376479 2PiTHz  336.455416 cm-1    41.715170 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.086188   -0.492516   -0.000000  
      0.000000  2.019846  2.019846    -0.086188    0.492516   -0.000000  
      2.019846  0.000000  2.019846     0.086188   -0.492516    0.000000  
      2.019846  2.019846  0.000000     0.086188    0.492516   -0.000000  
 
   2 f  =   10.086680 THz    63.376479 2PiTHz  336.455416 cm-1    41.715170 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.492516    0.086188    0.000000  
      0.000000  2.019846  2.019846    -0.492516   -0.086188    0.000000  
      2.019846  0.000000  2.019846     0.492516    0.086188   -0.000000  
      2.019846  2.019846  0.000000     0.492516   -0.086188   -0.000000  
 
   3 f  =   10.086680 THz    63.376479 2PiTHz  336.455416 cm-1    41.715170 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.000000    0.000000   -0.500000  
      0.000000  2.019846  2.019846     0.000000   -0.000000    0.500000  
      2.019846  0.000000  2.019846    -0.000000    0.000000    0.500000  
      2.019846  2.019846  0.000000    -0.000000   -0.000000   -0.500000  
 
   4 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.432947    0.327630   -0.007277  
      0.000000  2.019846  2.019846    -0.432947    0.323606    0.040423  
      2.019846  0.000000  2.019846    -0.314338   -0.327630   -0.040423  
      2.019846  2.019846  0.000000     0.314338   -0.323606    0.007277  
 
   5 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.119495   -0.048320    0.077536  
      0.000000  2.019846  2.019846    -0.119495   -0.452592   -0.338899  
      2.019846  0.000000  2.019846    -0.397092    0.048320    0.338899  
      2.019846  2.019846  0.000000     0.397092    0.452592   -0.077536  
 
   6 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.239710    0.607204    0.045518  
      0.000000  2.019846  2.019846     0.239710   -0.243824    0.091759  
      2.019846  0.000000  2.019846     0.062455   -0.607204   -0.091759  
      2.019846  2.019846  0.000000    -0.062455    0.243824   -0.045518  
 
   7 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.284288    0.130022   -0.116290  
      0.000000  2.019846  2.019846    -0.284288   -0.026147   -0.433819  
      2.019846  0.000000  2.019846     0.447066   -0.130022    0.433819  
      2.019846  2.019846  0.000000    -0.447066    0.026147    0.116290  
 
   8 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.399856    0.068681   -0.112760  
      0.000000  2.019846  2.019846     0.399856    0.339457   -0.418034  
      2.019846  0.000000  2.019846    -0.180832   -0.068681    0.418034  
      2.019846  2.019846  0.000000     0.180832   -0.339457    0.112760  
 
   9 f  =    5.808706 THz    36.497175 2PiTHz  193.757566 cm-1    24.022885 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.010598   -0.001989   -0.682367  
      0.000000  2.019846  2.019846    -0.010598   -0.122781    0.110193  
      2.019846  0.000000  2.019846    -0.083910    0.001989   -0.110193  
      2.019846  2.019846  0.000000     0.083910    0.122781    0.682367  
 
  10 f  =    0.000000 THz     0.000003 2PiTHz    0.000014 cm-1     0.000002 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.053178    0.055743    0.494029  
      0.000000  2.019846  2.019846    -0.053178    0.055743    0.494029  
      2.019846  0.000000  2.019846    -0.053178    0.055743    0.494029  
      2.019846  2.019846  0.000000    -0.053178    0.055743    0.494029  
 
  11 f  =    0.000000 THz     0.000003 2PiTHz    0.000014 cm-1     0.000002 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000     0.403628    0.294925    0.010170  
      0.000000  2.019846  2.019846     0.403628    0.294925    0.010170  
      2.019846  0.000000  2.019846     0.403628    0.294925    0.010170  
      2.019846  2.019846  0.000000     0.403628    0.294925    0.010170  
 
  12 f  =    0.000000 THz     0.000002 2PiTHz    0.000013 cm-1     0.000002 meV
             X         Y         Z           dx          dy          dz
      0.000000  0.000000  0.000000    -0.290269    0.399890   -0.076366  
      0.000000  2.019846  2.019846    -0.290269    0.399890   -0.076366  
      2.019846  0.000000  2.019846    -0.290269    0.399890   -0.076366  
      2.019846  2.019846  0.000000    -0.290269    0.399890   -0.076366  
 


--------------------------------------------------------------------------------------------------------



 ELASTIC MODULI CONTR FROM IONIC RELAXATION (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX          -0.0000      0.0000      0.0000     -0.0000      0.0000     -0.0000
 YY           0.0000     -0.0000      0.0000      0.0000     -0.0000     -0.0000
 ZZ           0.0000      0.0000     -0.0000     -0.0000      0.0000     -0.0000
 XY          -0.0000      0.0000      0.0000     -0.0000      0.0000     -0.0000
 YZ           0.0000     -0.0000     -0.0000      0.0000     -0.0000     -0.0000
 ZX           0.0000     -0.0000     -0.0000     -0.0000      0.0000     -0.0000
 --------------------------------------------------------------------------------


 TOTAL ELASTIC MODULI (kBar)
 Direction    XX          YY          ZZ          XY          YZ          ZX
 --------------------------------------------------------------------------------
 XX         969.7070    685.3121    685.3121     -0.0000      0.0000     -0.0000
 YY         685.3121    969.7070    685.3121      0.0000      0.0000     -0.0000
 ZZ         685.3121    685.3121    969.7070     -0.0000     -0.0000     -0.0000
 XY          -0.0000      0.0000      0.0000    453.2428      0.0000     -0.0000
 YZ           0.0000      0.0000     -0.0000      0.0000    453.2428     -0.0000
 ZX          -0.0000     -0.0000     -0.0000     -0.0000      0.0000    453.2428
 --------------------------------------------------------------------------------



--------------------------------------------------------------------------------------------------------


  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   4.0396918604,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0396918604,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0396918604)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   2.0198459302,   0.0000000000)
 A2 = (   2.0198459302,   0.0000000000,  -2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0396918604
  
  Lattice vectors:
  
 A1 = (   2.0198459302,   2.0198459302,   0.0000000000)
 A2 = (   2.0198459302,   0.0000000000,  -2.0198459302)
 A3 = (   0.0000000000,   2.0198459302,  -2.0198459302)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations

 
 KPOINTS: pymatgen with grid density = 882 / numbe

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     10 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333      8.000000
  0.250000  0.083333  0.083333     24.000000
  0.416667  0.083333  0.083333     24.000000
  0.250000  0.250000  0.083333     24.000000
  0.416667  0.250000  0.083333     48.000000
  0.416667  0.416667  0.083333     24.000000
  0.250000  0.250000  0.250000      8.000000
  0.416667  0.250000  0.250000     24.000000
  0.416667  0.416667  0.250000     24.000000
  0.416667  0.416667  0.416667      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.020629  0.020629  0.020629      8.000000
  0.061886  0.020629  0.020629     24.000000
  0.103143  0.020629  0.020629     24.000000
  0.061886  0.061886  0.020629     24.000000
  0.103143  0.061886  0.020629     48.000000
  0.103143  0.103143  0.020629     24.000000
  0.061886  0.061886  0.061886      8.000000
  0.103143  0.061886  0.061886     24.000000
  0.103143  0.103143  0.061886     24.000000
  0.103143  0.103143  0.103143      8.000000
 
 writing wavefunctions
     LOOP+:  cpu time   24.2949: real time   27.1880
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    32453. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1306. kBytes
   fftplans  :        153. kBytes
   grid      :        675. kBytes
   one-center:         12. kBytes
   wavefun   :        307. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      728.297
                            User time (sec):      437.851
                          System time (sec):      290.447
                         Elapsed time (sec):      808.698
  
                   Maximum memory used (kb):      446084.
                   Average memory used (kb):           0.
  
                          Minor page faults:       248971
                          Major page faults:          123
                 Voluntary context switches:         2150
